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

C27H27N3O3 — CID 52940754

IUPAC2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H27N3O3/c1-16-10-11-20(14-18(16)3)25-19(4)29-30(24-9-7-6-8-17(24)2)26(25)28-23-13-12-21(33-5)15-22(23)27(31)32/h6-15,28H,1-5H3,(H,31,32)
InChIKeyBMQFJUXZYXMQRU-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.22
Rot. Bonds6

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

2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 52940754) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID52940754
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H27N3O3/c1-16-10-11-20(14-18(16)3)25-19(4)29-30(24-9-7-6-8-17(24)2)26(25)28-23-13-12-21(33-5)15-22(23)27(31)32/h6-15,28H,1-5H3,(H,31,32)
InChIKeyBMQFJUXZYXMQRU-UHFFFAOYSA-N
XLogP6.22
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.22
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
5-methoxy-2-(3-methyl-1-o-tolyl-4-p-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52942696
2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52943163
N-(1-phenyl-3-(3-methoxyphenyl)-1H-pyrazol-3-yl)benzamide
CID 11717640
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
N-[2-(6-methoxy-4-oxo-3H-quinazolin-2-yl)-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 168868114

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 52940754) is 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc(C)c(C)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is BMQFJUXZYXMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-16-10-11-20(14-18(16)3)25-19(4)29-30(24-9-7-6-8-17(24)2)26(25)28-23-13-12-21(33-5)15-22(23)27(31)32/h6-15,28H,1-5H3,(H,31,32).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 441.53 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 52940754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).