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CAS 113342-33-9 3-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 113342-33-9

3-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-013502
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113342-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

113342-33-9 / 3-(2,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

5-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID | RefChem:299315 | 3-(2,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

Standard CAS: 113342-33-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113342-33-9
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
CC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)O)C
InChI
InChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
XSEUPOAEAAAQGG-UHFFFAOYSA-N
Synonyms
5-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID RefChem:299315 3-(2,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid MFCD06740809 MLS-0091993.0001

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.46
TPSA
65.98

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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