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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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).