1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid

C17H14N2O2 — CID 869081

IUPAC1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1
InChIInChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
InChIKeyXDKDJRWOHMIRGN-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.55
Rot. Bonds3

About 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid

1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid (PubChem CID 869081) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
PubChem CID869081
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1
InChIInChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
InChIKeyXDKDJRWOHMIRGN-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid (CID 869081) is 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is XDKDJRWOHMIRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21).
What are the key properties of 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid?
1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 869081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).