2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C27H25N3O5 — CID 52941354

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4c(c3)OCCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H25N3O5/c1-16-6-4-5-7-22(16)30-26(28-21-10-9-19(33-3)15-20(21)27(31)32)25(17(2)29-30)18-8-11-23-24(14-18)35-13-12-34-23/h4-11,14-15,28H,12-13H2,1-3H3,(H,31,32)
InChIKeyPVIOPFGRAVVJCG-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.38
Rot. Bonds6

About 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 52941354) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID52941354
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccc4c(c3)OCCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C27H25N3O5/c1-16-6-4-5-7-22(16)30-26(28-21-10-9-19(33-3)15-20(21)27(31)32)25(17(2)29-30)18-8-11-23-24(14-18)35-13-12-34-23/h4-11,14-15,28H,12-13H2,1-3H3,(H,31,32)
InChIKeyPVIOPFGRAVVJCG-UHFFFAOYSA-N
XLogP5.38
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-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

Related Compounds

2-{[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727739
8-(2-hydroxyethoxy)-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971414
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-(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
2-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 135907005
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-4-(5-acetamido-3-methyl-4-phenyl-1H-pyrazol-1-YL)benzamide
CID 46334824

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 52941354) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccc4c(c3)OCCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is PVIOPFGRAVVJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-16-6-4-5-7-22(16)30-26(28-21-10-9-19(33-3)15-20(21)27(31)32)25(17(2)29-30)18-8-11-23-24(14-18)35-13-12-34-23/h4-11,14-15,28H,12-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 471.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 52941354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).