N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C21H20N4O3 — CID 6910519

IUPACN-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O3/c1-14-18(15(2)25(24-14)12-16-6-4-3-5-7-16)11-22-23-21(26)17-8-9-19-20(10-17)28-13-27-19/h3-11H,12-13H2,1-2H3,(H,23,26)/b22-11+
InChIKeyIKRIPUVAELSLOS-SSDVNMTOSA-N
MW376.42 g/mol
LogP3.04
Rot. Bonds5

About N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6910519) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6910519
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O3/c1-14-18(15(2)25(24-14)12-16-6-4-3-5-7-16)11-22-23-21(26)17-8-9-19-20(10-17)28-13-27-19/h3-11H,12-13H2,1-2H3,(H,23,26)/b22-11+
InChIKeyIKRIPUVAELSLOS-SSDVNMTOSA-N
XLogP3.04
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.04
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-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-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

Related Compounds

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974554
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983018
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5412249
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176900
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6910519) is N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IKRIPUVAELSLOS-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-18(15(2)25(24-14)12-16-6-4-3-5-7-16)11-22-23-21(26)17-8-9-19-20(10-17)28-13-27-19/h3-11H,12-13H2,1-2H3,(H,23,26)/b22-11+.
What are the key properties of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6910519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).