N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide

C25H19ClN4O3 — CID 25148175

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C25H19ClN4O3/c26-20-9-7-19(8-10-20)21-13-22(30(29-21)15-17-4-2-1-3-5-17)25(31)28-27-14-18-6-11-23-24(12-18)33-16-32-23/h1-14H,15-16H2,(H,28,31)/b27-14+
InChIKeyIIPSDCAAUFOGMI-MZJWZYIUSA-N
MW458.91 g/mol
LogP4.74
Rot. Bonds6

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide (PubChem CID 25148175) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide
PubChem CID25148175
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C25H19ClN4O3/c26-20-9-7-19(8-10-20)21-13-22(30(29-21)15-17-4-2-1-3-5-17)25(31)28-27-14-18-6-11-23-24(12-18)33-16-32-23/h1-14H,15-16H2,(H,28,31)/b27-14+
InChIKeyIIPSDCAAUFOGMI-MZJWZYIUSA-N
XLogP4.74
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide (CID 25148175) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide?
The InChIKey is IIPSDCAAUFOGMI-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c26-20-9-7-19(8-10-20)21-13-22(30(29-21)15-17-4-2-1-3-5-17)25(31)28-27-14-18-6-11-23-24(12-18)33-16-32-23/h1-14H,15-16H2,(H,28,31)/b27-14+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide has a molecular weight of 458.91 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25148175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).