3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid

C17H13FN2O2 — CID 812159

IUPAC3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)O)c1
InChIInChI=1S/C17H13FN2O2/c1-11-3-2-4-14(9-11)20-16(17(21)22)10-15(19-20)12-5-7-13(18)8-6-12/h2-10H,1H3,(H,21,22)
InChIKeyMAFRBSHYNWBBNI-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.69
Rot. Bonds3

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

3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 812159) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID812159
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)O)c1
InChIInChI=1S/C17H13FN2O2/c1-11-3-2-4-14(9-11)20-16(17(21)22)10-15(19-20)12-5-7-13(18)8-6-12/h2-10H,1H3,(H,21,22)
InChIKeyMAFRBSHYNWBBNI-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid (CID 812159) is 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid is Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)O)c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is MAFRBSHYNWBBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-11-3-2-4-14(9-11)20-16(17(21)22)10-15(19-20)12-5-7-13(18)8-6-12/h2-10H,1H3,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid?
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 812159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).