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

C26H25N3O3 — CID 52942696

IUPAC5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(C)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H25N3O3/c1-16-9-11-19(12-10-16)24-18(3)28-29(23-8-6-5-7-17(23)2)25(24)27-22-14-13-20(32-4)15-21(22)26(30)31/h5-15,27H,1-4H3,(H,30,31)
InChIKeyZJCDMXDJVDYMRY-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.91
Rot. Bonds6

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

5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 52942696) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID52942696
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(C)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H25N3O3/c1-16-9-11-19(12-10-16)24-18(3)28-29(23-8-6-5-7-17(23)2)25(24)27-22-14-13-20(32-4)15-21(22)26(30)31/h5-15,27H,1-4H3,(H,30,31)
InChIKeyZJCDMXDJVDYMRY-UHFFFAOYSA-N
XLogP5.91
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.91
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-{[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727739
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3-methoxybenzamide
CID 11710424
2-(4-(4-acetylphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941463
5-methoxy-2-(4-(4-methoxyphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52941986
2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52943163
Ethyl 3-[(4-methoxyphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
CID 6409844
N-(1-phenyl-3-(3-methoxyphenyl)-1H-pyrazol-3-yl)benzamide
CID 11717640
2-(4-(3,4-dimethylphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52940754
2-(4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941354
2-(4-(benzo[d][1,3]dioxol-5-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52942160
2-(4-(3,4-difluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52945627
2-(4-(3,4-dimethoxyphenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52947034

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 52942696) is 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(Nc2c(-c3ccc(C)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is ZJCDMXDJVDYMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16-9-11-19(12-10-16)24-18(3)28-29(23-8-6-5-7-17(23)2)25(24)27-22-14-13-20(32-4)15-21(22)26(30)31/h5-15,27H,1-4H3,(H,30,31).
What are the key properties of 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 52942696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).