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

C26H23N3O5 — CID 52942160

IUPAC2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4c(c3)OCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H23N3O5/c1-15-6-4-5-7-21(15)29-25(27-20-10-9-18(32-3)13-19(20)26(30)31)24(16(2)28-29)17-8-11-22-23(12-17)34-14-33-22/h4-13,27H,14H2,1-3H3,(H,30,31)
InChIKeyJQCWRBJAPKWIEW-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.34
Rot. Bonds6

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

2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 52942160) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID52942160
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4c(c3)OCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H23N3O5/c1-15-6-4-5-7-21(15)29-25(27-20-10-9-18(32-3)13-19(20)26(30)31)24(16(2)28-29)17-8-11-22-23(12-17)34-14-33-22/h4-13,27H,14H2,1-3H3,(H,30,31)
InChIKeyJQCWRBJAPKWIEW-UHFFFAOYSA-N
XLogP5.34
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
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
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-(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
4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135652657
N-(2H-1,3-Benzodioxol-5-YL)-4-(5-acetamido-3-methyl-4-phenyl-1H-pyrazol-1-YL)benzamide
CID 46334819
(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135830496

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 52942160) is 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc4c(c3)OCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is JQCWRBJAPKWIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-15-6-4-5-7-21(15)29-25(27-20-10-9-18(32-3)13-19(20)26(30)31)24(16(2)28-29)17-8-11-22-23(12-17)34-14-33-22/h4-13,27H,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 457.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 52942160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).