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

C25H25N3O3S — CID 59649771

IUPAC2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCCc1cc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cs1
InChIInChI=1S/C25H25N3O3S/c1-5-19-12-17(14-32-19)23-16(3)27-28(22-9-7-6-8-15(22)2)24(23)26-21-11-10-18(31-4)13-20(21)25(29)30/h6-14,26H,5H2,1-4H3,(H,29,30)
InChIKeyDHRWTHZPLHXPQN-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.23
Rot. Bonds7

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

2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 59649771) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID59649771
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCCc1cc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cs1
InChIInChI=1S/C25H25N3O3S/c1-5-19-12-17(14-32-19)23-16(3)27-28(22-9-7-6-8-15(22)2)24(23)26-21-11-10-18(31-4)13-20(21)25(29)30/h6-14,26H,5H2,1-4H3,(H,29,30)
InChIKeyDHRWTHZPLHXPQN-UHFFFAOYSA-N
XLogP6.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.23
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-(5-ethylthiophen-3-yl)-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-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 59649771) is 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is CCc1cc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cs1.
What is the InChIKey of 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is DHRWTHZPLHXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-5-19-12-17(14-32-19)23-16(3)27-28(22-9-7-6-8-15(22)2)24(23)26-21-11-10-18(31-4)13-20(21)25(29)30/h6-14,26H,5H2,1-4H3,(H,29,30).
What are the key properties of 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 447.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-ethylthiophen-3-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 59649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).