2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid

C25H22FN3O3 — CID 154060049

IUPAC2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccccc3)c(C)nn2-c2cc(F)ccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H22FN3O3/c1-15-9-10-18(26)13-22(15)29-24(23(16(2)28-29)17-7-5-4-6-8-17)27-21-12-11-19(32-3)14-20(21)25(30)31/h4-14,27H,1-3H3,(H,30,31)
InChIKeyQHMGRYUQJLFKNQ-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.75
Rot. Bonds6

About 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 154060049) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID154060049
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccccc3)c(C)nn2-c2cc(F)ccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H22FN3O3/c1-15-9-10-18(26)13-22(15)29-24(23(16(2)28-29)17-7-5-4-6-8-17)27-21-12-11-19(32-3)14-20(21)25(30)31/h4-14,27H,1-3H3,(H,30,31)
InChIKeyQHMGRYUQJLFKNQ-UHFFFAOYSA-N
XLogP5.75
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.75
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-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
CID 59649790
2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649844
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-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771
methyl 2-[[4-(4-benzoylphenyl)-1-(5-chloro-2-methylphenyl)-3-methylpyrazol-5-yl]amino]-5-methoxybenzoate
CID 58958625
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46176000
2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175738
2-[[4-(4-cyanothiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 69309471
2-[[4-(4-acetyl-5-methoxy-1,3-thiazol-2-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649874

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 154060049) is 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccccc3)c(C)nn2-c2cc(F)ccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is QHMGRYUQJLFKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-15-9-10-18(26)13-22(15)29-24(23(16(2)28-29)17-7-5-4-6-8-17)27-21-12-11-19(32-3)14-20(21)25(30)31/h4-14,27H,1-3H3,(H,30,31).
What are the key properties of 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 431.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 154060049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).