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

C26H23N5O4 — CID 46175252

IUPAC5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4[nH]c(=O)[nH]c4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H23N5O4/c1-14-6-4-5-7-22(14)31-24(27-19-11-9-17(35-3)13-18(19)25(32)33)23(15(2)30-31)16-8-10-20-21(12-16)29-26(34)28-20/h4-13,27H,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyUIQRCAZVKPOBNB-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.78
Rot. Bonds6

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

5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 46175252) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
PubChem CID46175252
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4[nH]c(=O)[nH]c4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H23N5O4/c1-14-6-4-5-7-22(14)31-24(27-19-11-9-17(35-3)13-18(19)25(32)33)23(15(2)30-31)16-8-10-20-21(12-16)29-26(34)28-20/h4-13,27H,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyUIQRCAZVKPOBNB-UHFFFAOYSA-N
XLogP4.78
TPSA125.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.78
H-Bond Donors ≤ 54
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-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998
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
2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649771
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid
CID 67173495
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
5-methoxy-2-[(3-methyl-1,4-diphenylpyrazol-5-yl)amino]benzoic acid
CID 69276977
2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649806
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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid (CID 46175252) is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2c(-c3ccc4[nH]c(=O)[nH]c4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is UIQRCAZVKPOBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-14-6-4-5-7-22(14)31-24(27-19-11-9-17(35-3)13-18(19)25(32)33)23(15(2)30-31)16-8-10-20-21(12-16)29-26(34)28-20/h4-13,27H,1-3H3,(H,32,33)(H2,28,29,34).
What are the key properties of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid?
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 469.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 46175252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).