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

C27H25N3O4 — CID 52941463

IUPAC2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(C(C)=O)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H25N3O4/c1-16-7-5-6-8-24(16)30-26(28-23-14-13-21(34-4)15-22(23)27(32)33)25(17(2)29-30)20-11-9-19(10-12-20)18(3)31/h5-15,28H,1-4H3,(H,32,33)
InChIKeyHFHYMWKJTKTNGW-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.81
Rot. Bonds7

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

2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 52941463) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID52941463
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(C(C)=O)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H25N3O4/c1-16-7-5-6-8-24(16)30-26(28-23-14-13-21(34-4)15-22(23)27(32)33)25(17(2)29-30)20-11-9-19(10-12-20)18(3)31/h5-15,28H,1-4H3,(H,32,33)
InChIKeyHFHYMWKJTKTNGW-UHFFFAOYSA-N
XLogP5.81
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 52941463) is 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc(C(C)=O)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is HFHYMWKJTKTNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16-7-5-6-8-24(16)30-26(28-23-14-13-21(34-4)15-22(23)27(32)33)25(17(2)29-30)20-11-9-19(10-12-20)18(3)31/h5-15,28H,1-4H3,(H,32,33).
What are the key properties of 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 455.51 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 52941463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).