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'}

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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).