3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid

C17H13FN2O2 — CID 118404797

IUPAC3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c(F)c1
InChIInChI=1S/C17H13FN2O2/c1-11-5-6-15(16(18)7-11)13-9-19-20(10-13)14-4-2-3-12(8-14)17(21)22/h2-10H,1H3,(H,21,22)
InChIKeyDXIXEBYZNAQIIY-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.69
Rot. Bonds3

About 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid

3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 118404797) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
PubChem CID118404797
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c(F)c1
InChIInChI=1S/C17H13FN2O2/c1-11-5-6-15(16(18)7-11)13-9-19-20(10-13)14-4-2-3-12(8-14)17(21)22/h2-10H,1H3,(H,21,22)
InChIKeyDXIXEBYZNAQIIY-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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Related Compounds

3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
CID 67506851
3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoic acid
CID 58156960
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid
CID 118409218
1-[5-cyano-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]pyrazole-4-carboxylic acid
CID 86300877
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425
5-fluoro-2-(1-phenylpyrazol-4-yl)benzoic acid
CID 61026437
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid (CID 118404797) is 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid is Cc1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c(F)c1.
What is the InChIKey of 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is DXIXEBYZNAQIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-11-5-6-15(16(18)7-11)13-9-19-20(10-13)14-4-2-3-12(8-14)17(21)22/h2-10H,1H3,(H,21,22).
What are the key properties of 3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid?
3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic 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-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 118404797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).