2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

C24H20FN3O3 — CID 154060064

IUPAC2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCOc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C24H20FN3O3/c1-15-7-12-19(18(13-15)24(29)30)26-23-14-20(16-8-10-17(25)11-9-16)27-28(23)21-5-3-4-6-22(21)31-2/h3-14,26H,1-2H3,(H,29,30)
InChIKeyFDNLCXWAQOKIIJ-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.44
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid

2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (PubChem CID 154060064) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
PubChem CID154060064
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCOc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1ccc(C)cc1C(=O)O
InChIInChI=1S/C24H20FN3O3/c1-15-7-12-19(18(13-15)24(29)30)26-23-14-20(16-8-10-17(25)11-9-16)27-28(23)21-5-3-4-6-22(21)31-2/h3-14,26H,1-2H3,(H,29,30)
InChIKeyFDNLCXWAQOKIIJ-UHFFFAOYSA-N
XLogP5.44
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69278426
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
5-methoxy-2-[[3-(4-methylphenyl)-1-pyridin-2-ylpyrazol-5-yl]amino]benzoic acid
CID 71211731
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]pyridine-3-carboxylic acid
CID 11222956
2-[[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazol-5-yl]amino]-6-methylpyridine-3-carboxylic acid
CID 11486858
2-[[1-[2-(aminomethyl)phenyl]-3-(2-methoxyphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
CID 174492670
2-[[3-(3-ethylphenyl)-1-(2-methylquinolin-4-yl)pyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 71211670
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 11605378
2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 11641251

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (CID 154060064) is 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is COc1ccccc1-n1nc(-c2ccc(F)cc2)cc1Nc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is FDNLCXWAQOKIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-15-7-12-19(18(13-15)24(29)30)26-23-14-20(16-8-10-17(25)11-9-16)27-28(23)21-5-3-4-6-22(21)31-2/h3-14,26H,1-2H3,(H,29,30).
What are the key properties of 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 154060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).