4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid

C20H19FN2O2 — CID 110160760

IUPAC4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-13(2)12-23-19(15-7-9-17(21)10-8-15)11-18(22-23)14-3-5-16(6-4-14)20(24)25/h3-11,13H,12H2,1-2H3,(H,24,25)
InChIKeyHIUJXEARJUXAPZ-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.71
Rot. Bonds5

About 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid

4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid (PubChem CID 110160760) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
PubChem CID110160760
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
SMILESCC(C)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-13(2)12-23-19(15-7-9-17(21)10-8-15)11-18(22-23)14-3-5-16(6-4-14)20(24)25/h3-11,13H,12H2,1-2H3,(H,24,25)
InChIKeyHIUJXEARJUXAPZ-UHFFFAOYSA-N
XLogP4.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
1-Benzyl-3-(4'-ethoxycarbonylphenyl)indazole
CID 10132921
2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
Benzoic acid, 4-(5-(1,5-bis(1-methylethyl)-1H-pyrazol-3-yl)-1H-pyrrol-2-yl)-
CID 135525244
4-[5-[1-(2,2,2-Trifluoroethyl)-5-isopropyl-1H-pyrazole-3-yl]-2-pyrrolyl]benzoic acid
CID 135779229
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
Xinidamine
CID 68675

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid (CID 110160760) is 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid is CC(C)Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid?
The InChIKey is HIUJXEARJUXAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-13(2)12-23-19(15-7-9-17(21)10-8-15)11-18(22-23)14-3-5-16(6-4-14)20(24)25/h3-11,13H,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid?
4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid has a molecular weight of 338.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 110160760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).