4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

C26H22N2O5 — CID 10252787

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1
InChIInChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30)
InChIKeyFNTQOHODKUIKDA-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.62
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid

4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (PubChem CID 10252787) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
PubChem CID10252787
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1
InChIInChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30)
InChIKeyFNTQOHODKUIKDA-UHFFFAOYSA-N
XLogP4.62
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic 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

4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-cyclohexylmethyl-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 11123269
2-(3-Carboxy-cyclohexylmethyl)-4-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 17885912
2-(4-Carboxy-cyclohexylmethyl)-4-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 44320419
4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-(3-methoxy-benzyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 10050696
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 24980538
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid
CID 42601308
2-Adamantan-1-ylmethyl-4-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 44320171
4-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-(3-chloro-benzyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 44320192
2-(2-Carboxymethoxy-benzyl)-4-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 44320212
2-(4-Carboxy-benzyl)-4-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-2H-pyrazole-3-carboxylic acid
CID 44320338

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid (CID 10252787) is 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is COc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is FNTQOHODKUIKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-31-20-9-5-6-18(12-20)15-28-25(26(29)30)21(24(27-28)19-7-3-2-4-8-19)13-17-10-11-22-23(14-17)33-16-32-22/h2-12,14H,13,15-16H2,1H3,(H,29,30).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid?
4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 10252787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).