4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid

C12H11ClN2O2 — CID 83727512

IUPAC4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2c(Cl)c(C(=O)O)nn2C)cc1
InChIInChI=1S/C12H11ClN2O2/c1-7-3-5-8(6-4-7)11-9(13)10(12(16)17)14-15(11)2/h3-6H,1-2H3,(H,16,17)
InChIKeyWGTKPMYWDAQRGQ-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.75
Rot. Bonds2

About 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid

4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 83727512) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID83727512
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2c(Cl)c(C(=O)O)nn2C)cc1
InChIInChI=1S/C12H11ClN2O2/c1-7-3-5-8(6-4-7)11-9(13)10(12(16)17)14-15(11)2/h3-6H,1-2H3,(H,16,17)
InChIKeyWGTKPMYWDAQRGQ-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-3-methylphenyl)-1-methyl-4-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylic acid;hydrochloride
CID 67564941
5-(4-chlorophenyl)-6-(4-methylphenyl)pyrazine-2,3-dicarboxylic acid
CID 69141126
4-ethyl-1-methyl-5-phenylpyrazole-3-carboxylic acid
CID 105488015
4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
CID 170913368
4-(4-aminophenyl)-5-chloro-1-methylpyrazole-3-carboxylic acid
CID 117100573
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 66641410
4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 116858302
1-amino-5-(4-methylphenyl)-4-sulfopyrazole-3-carboxylic acid
CID 174172053
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
4-(4-chloro-1-methylpyrazol-5-yl)benzoic acid
CID 83394750

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 83727512) is 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-c2c(Cl)c(C(=O)O)nn2C)cc1.
What is the InChIKey of 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is WGTKPMYWDAQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-7-3-5-8(6-4-7)11-9(13)10(12(16)17)14-15(11)2/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 83727512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).