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CAS 1093636-79-3 5-PYRIDIN-3-YL-1H-PYRAZOLE-3-CARBOXYLIC ACIDHYDROCHLORIDE molecular structure lightbox
CAS RN: 1093636-79-3

5-PYRIDIN-3-YL-1H-PYRAZOLE-3-CARBOXYLIC ACIDHYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260107 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1093636-79-3
  • Purity/Analytical Methods: >99.0%
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1093636-79-3 / 3-pyridin-3-yl-1H-pyrazole-5-carboxylic acid;hydrochloride

3-(3-pyridinyl)-1H-pyrazole-5-carboxylic acid hydrochloride | RefChem:492206 | 846-291-5

Standard CAS: 1093636-79-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093636-79-3
Multi CAS
Yes
Molecular Formula
C9H8ClN3O2
Molecular Weight
225.630000
Exact Mass
225.030504
SMILES
C1=CC(=CN=C1)C2=NNC(=C2)C(=O)O.Cl
InChI
InChI=1S/C9H7N3O2.ClH/c13-9(14)8-4-7(11-12-8)6-2-1-3-10-5-6;/h1-5H,(H,11,12)(H,13,14);1H
InChIKey
VWIQXXBPFUAVED-UHFFFAOYSA-N
Synonyms
3-(3-pyridinyl)-1H-pyrazole-5-carboxylic acid hydrochloride RefChem:492206 846-291-5 5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid hydrochloride 5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.03
TPSA
78.87

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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