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

C26H25N3O4 — CID 52941986

IUPAC5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cc1
InChIInChI=1S/C26H25N3O4/c1-16-7-5-6-8-23(16)29-25(27-22-14-13-20(33-4)15-21(22)26(30)31)24(17(2)28-29)18-9-11-19(32-3)12-10-18/h5-15,27H,1-4H3,(H,30,31)
InChIKeyAKFTWGIHLCFSSO-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.62
Rot. Bonds7

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

5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 52941986) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID52941986
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCOc1ccc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cc1
InChIInChI=1S/C26H25N3O4/c1-16-7-5-6-8-23(16)29-25(27-22-14-13-20(33-4)15-21(22)26(30)31)24(17(2)28-29)18-9-11-19(32-3)12-10-18/h5-15,27H,1-4H3,(H,30,31)
InChIKeyAKFTWGIHLCFSSO-UHFFFAOYSA-N
XLogP5.62
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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-(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
1-(4-methoxyphenyl)-3-methyl-1,5,6,7,8,9-hexahydro-4H-pyrazolo[3,4-b]quinolin-4-one
CID 135472225

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 52941986) is 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is COc1ccc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cc1.
What is the InChIKey of 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is AKFTWGIHLCFSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-7-5-6-8-23(16)29-25(27-22-14-13-20(33-4)15-21(22)26(30)31)24(17(2)28-29)18-9-11-19(32-3)12-10-18/h5-15,27H,1-4H3,(H,30,31).
What are the key properties of 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[4-(4-methoxyphenyl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 52941986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).