2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

C13H13ClN2O2 — CID 62128820

IUPAC2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2ccccc2C(=O)O)c(C)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyJHWGZPCYTAHCIV-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 62128820) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
PubChem CID62128820
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2ccccc2C(=O)O)c(C)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyJHWGZPCYTAHCIV-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
[2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62129875
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2,3-dichlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 107306870
1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 62129519
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271951
2-bromo-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 114048553
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7348161
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (CID 62128820) is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is Cc1nn(Cc2ccccc2C(=O)O)c(C)c1Cl.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is JHWGZPCYTAHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid has a molecular weight of 264.71 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 62128820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).