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CAS 1187360-62-8 Methyl 3-(3-chlorophenyl)-1H-pyrazole-5-carboxylate molecular structure lightbox
CAS RN: 1187360-62-8

Methyl 3-(3-chlorophenyl)-1H-pyrazole-5-carboxylate

  • Product code: SSC-018674
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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 1187360-62-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1187360-62-8 / methyl 3-(3-chlorophenyl)-1H-pyrazole-5-carboxylate

methyl 3-(3-chlorophenyl)-1H-pyrazole-5-carboxylate | methyl 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylate | MFCD12402472

Standard CAS: 1187360-62-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187360-62-8
Multi CAS
Yes
Molecular Formula
C11H9ClN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
SMILES
COC(=O)C1=CC(=NN1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H9ClN2O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,13,14)
InChIKey
CKYXRVBZEALSPS-UHFFFAOYSA-N
Synonyms
methyl 3-(3-chlorophenyl)-1H-pyrazole-5-carboxylate methyl 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylate MFCD12402472 methyl 3-(3-chlorophenyl)pyrazole-5-carboxylate SCHEMBL644902

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.37
TPSA
54.98

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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