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

C16H18N4O3 — CID 5412212

IUPACN-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H18N4O3/c1-4-20-11(3)13(10(2)19-20)8-17-18-16(21)12-5-6-14-15(7-12)23-9-22-14/h5-8H,4,9H2,1-3H3,(H,18,21)/b17-8-
InChIKeyREXKKZDXOGCOCK-IUXPMGMMSA-N
MW314.35 g/mol
LogP2.01
Rot. Bonds4

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

N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5412212) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5412212
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H18N4O3/c1-4-20-11(3)13(10(2)19-20)8-17-18-16(21)12-5-6-14-15(7-12)23-9-22-14/h5-8H,4,9H2,1-3H3,(H,18,21)/b17-8-
InChIKeyREXKKZDXOGCOCK-IUXPMGMMSA-N
XLogP2.01
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.01
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-[(Z)-(1-ethyl-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

1H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-
CID 686254
N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
(5-Amino-3-methyl-4-phenylpyrazol-1-yl)(benzo[1,3]dioxol-5-yl)methanone
CID 712995
N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6874720
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875071
N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875077
N'-[(1E)-1-(pyridin-3-yl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 9649111
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-3,4-dimethoxybenzamide
CID 658857
3,4,5-triethoxy-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]benzohydrazide
CID 5431522
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5412212) is N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is REXKKZDXOGCOCK-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-20-11(3)13(10(2)19-20)8-17-18-16(21)12-5-6-14-15(7-12)23-9-22-14/h5-8H,4,9H2,1-3H3,(H,18,21)/b17-8-.
What are the key properties of N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5412212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).