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CAS 1186049-67-1 5-chloro-1H-pyrazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1186049-67-1

5-chloro-1H-pyrazole-4-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260105 100mg / 250mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1186049-67-1
  • Purity/Analytical Methods: >99.0%
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1186049-67-1 / 5-chloro-1H-pyrazole-4-carboxylic acid

5-CHLORO-1H-PYRAZOLE-4-CARBOXYLIC ACID | 3-Chloro-1H-pyrazole-4-carboxylic acid | MFCD18207308

Standard CAS: 1186049-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186049-67-1
Multi CAS
No
Molecular Formula
C4H3ClN2O2
Molecular Weight
146.530000
Exact Mass
145.988305
SMILES
C1=NNC(=C1C(=O)O)Cl
InChI
InChI=1S/C4H3ClN2O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,6,7)(H,8,9)
InChIKey
AOFKZNFCUHQSLA-UHFFFAOYSA-N
Synonyms
5-CHLORO-1H-PYRAZOLE-4-CARBOXYLIC ACID 3-Chloro-1H-pyrazole-4-carboxylic acid MFCD18207308 SCHEMBL4720157 SCHEMBL14399039

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.56
TPSA
65.98

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

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

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