2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C24H20FN3O3 — CID 154060061

IUPAC2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C24H20FN3O3/c1-15-5-3-4-6-22(15)28-23(14-21(27-28)16-7-9-17(25)10-8-16)26-20-12-11-18(31-2)13-19(20)24(29)30/h3-14,26H,1-2H3,(H,29,30)
InChIKeyKGORXRZXJWRYLE-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.44
Rot. Bonds6

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

2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 154060061) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID154060061
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C24H20FN3O3/c1-15-5-3-4-6-22(15)28-23(14-21(27-28)16-7-9-17(25)10-8-16)26-20-12-11-18(31-2)13-19(20)24(29)30/h3-14,26H,1-2H3,(H,29,30)
InChIKeyKGORXRZXJWRYLE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69278426
2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]pyridine-3-carboxylic acid
CID 11222956
5-methoxy-2-[[3-(4-methylphenyl)-1-pyridin-2-ylpyrazol-5-yl]amino]benzoic acid
CID 71211731
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
CID 46175252
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
CID 59649790
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998
2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649806
2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 154060061) is 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2cc(-c3ccc(F)cc3)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is KGORXRZXJWRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-15-5-3-4-6-22(15)28-23(14-21(27-28)16-7-9-17(25)10-8-16)26-20-12-11-18(31-2)13-19(20)24(29)30/h3-14,26H,1-2H3,(H,29,30).
What are the key properties of 2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic 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-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 154060061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).