5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid

C24H23N3O3S — CID 59649790

IUPAC5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3csc(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C24H23N3O3S/c1-14-7-5-6-8-21(14)27-23(22(16(3)26-27)17-11-15(2)31-13-17)25-20-10-9-18(30-4)12-19(20)24(28)29/h5-13,25H,1-4H3,(H,28,29)
InChIKeyDURROCDJQNAANO-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.98
Rot. Bonds6

About 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid

5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 59649790) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
PubChem CID59649790
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3csc(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C24H23N3O3S/c1-14-7-5-6-8-21(14)27-23(22(16(3)26-27)17-11-15(2)31-13-17)25-20-10-9-18(30-4)12-19(20)24(28)29/h5-13,25H,1-4H3,(H,28,29)
InChIKeyDURROCDJQNAANO-UHFFFAOYSA-N
XLogP5.98
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(5-acetylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649844
2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771
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-(4-cyanothiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 69309471
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049
2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649806
5-methoxy-2-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
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
2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 11554168
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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid (CID 59649790) is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2c(-c3csc(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is DURROCDJQNAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-14-7-5-6-8-21(14)27-23(22(16(3)26-27)17-11-15(2)31-13-17)25-20-10-9-18(30-4)12-19(20)24(28)29/h5-13,25H,1-4H3,(H,28,29).
What are the key properties of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid?
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 433.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 59649790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).