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

C25H23N3O3 — CID 69277760

IUPAC5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H23N3O3/c1-16-8-10-18(11-9-16)22-15-24(28(27-22)23-7-5-4-6-17(23)2)26-21-13-12-19(31-3)14-20(21)25(29)30/h4-15,26H,1-3H3,(H,29,30)
InChIKeyVBVUIYCTEVUWDS-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.61
Rot. Bonds6

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

5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 69277760) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID69277760
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C25H23N3O3/c1-16-8-10-18(11-9-16)22-15-24(28(27-22)23-7-5-4-6-17(23)2)26-21-13-12-19(31-3)14-20(21)25(29)30/h4-15,26H,1-3H3,(H,29,30)
InChIKeyVBVUIYCTEVUWDS-UHFFFAOYSA-N
XLogP5.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.61
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

2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
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-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
5-ethyl-2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69278426
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
CID 46175252
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
CID 59649790
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
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
2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10409368
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 69277760) is 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is VBVUIYCTEVUWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-8-10-18(11-9-16)22-15-24(28(27-22)23-7-5-4-6-17(23)2)26-21-13-12-19(31-3)14-20(21)25(29)30/h4-15,26H,1-3H3,(H,29,30).
What are the key properties of 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 413.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 69277760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).