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CAS 187998-35-2 1-(4-Chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid molecular structure lightbox
CAS RN: 187998-35-2

1-(4-Chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

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Batchno.20250424 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
Batchno.20250219 10g Out of stock Inquiry
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187998-35-2 / 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylic acid

1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid | DTXSID80380397 | RefChem:225064

Standard CAS: 187998-35-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
187998-35-2
Multi CAS
No
Molecular Formula
C11H9CLN2O2
Molecular Weight
236.650000
Exact Mass
236.035255
SMILES
CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H9ClN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)
InChIKey
OAPQKGGVDCZENK-UHFFFAOYSA-N
Synonyms
1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid DTXSID80380397 RefChem:225064 DTXCID60331423 674-155-3

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
60.27
TPSA
55.12

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.37

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 (50%): 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 (click each P-code to see the statement)

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