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CAS 1007541-84-5 5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1007541-84-5

5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1007541-84-5
  • Purity/Analytical Methods: >99.0%
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1007541-84-5 / 5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid | MFCD08443860 | 3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

Standard CAS: 1007541-84-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007541-84-5
Multi CAS
No
Molecular Formula
C10H7ClN2O2
Molecular Weight
222.630000
Exact Mass
222.019605
SMILES
C1=CC=C(C(=C1)C2=C(C=NN2)C(=O)O)Cl
InChI
InChI=1S/C10H7ClN2O2/c11-8-4-2-1-3-6(8)9-7(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
InChIKey
HXXALKIHVJHCQL-UHFFFAOYSA-N
Synonyms
5-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid MFCD08443860 3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid SCHEMBL27748966 HQB54184

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.99
TPSA
65.98

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.35

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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