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CAS 192702-05-9 Methyl5-(4-chloro-3-methylphenyl)-1H-pyrazole-3-carboxylate molecular structure lightbox
CAS RN: 192702-05-9

Methyl5-(4-chloro-3-methylphenyl)-1H-pyrazole-3-carboxylate

  • Product code: SSC-090130
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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 192702-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

192702-05-9 / methyl 3-(4-chloro-3-methylphenyl)-1H-pyrazole-5-carboxylate

Standard CAS: 192702-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192702-05-9
Multi CAS
No
Molecular Formula
C12H11ClN2O2
Molecular Weight
250.680000
Exact Mass
250.050905
SMILES
CC1=C(C=CC(=C1)C2=NNC(=C2)C(=O)OC)Cl
InChI
InChI=1S/C12H11ClN2O2/c1-7-5-8(3-4-9(7)13)10-6-11(15-14-10)12(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKey
AWYAGOWXRPDDJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.11
TPSA
54.98

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.24

Drug-likeness / Medicinal Chemistry

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

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