3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid

C18H16N2O2 — CID 2512477

IUPAC3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)c(C)c1
InChIInChI=1S/C18H16N2O2/c1-12-8-9-15(13(2)10-12)17-16(18(21)22)11-20(19-17)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,22)
InChIKeyNYNBUAHSMOBRQL-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.85
Rot. Bonds3

About 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid

3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 2512477) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID2512477
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)c(C)c1
InChIInChI=1S/C18H16N2O2/c1-12-8-9-15(13(2)10-12)17-16(18(21)22)11-20(19-17)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,22)
InChIKeyNYNBUAHSMOBRQL-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid (CID 2512477) is 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is NYNBUAHSMOBRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12-8-9-15(13(2)10-12)17-16(18(21)22)11-20(19-17)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,22).
What are the key properties of 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid?
3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2512477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).