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

C14H14N4O3 — CID 6874720

IUPACN-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H14N4O3/c1-2-18-8-10(7-16-18)6-15-17-14(19)11-3-4-12-13(5-11)21-9-20-12/h3-8H,2,9H2,1H3,(H,17,19)/b15-6+
InChIKeyJCUKMVJJKMVCAF-GIDUJCDVSA-N
MW286.29 g/mol
LogP1.40
Rot. Bonds4

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

N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6874720) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6874720
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H14N4O3/c1-2-18-8-10(7-16-18)6-15-17-14(19)11-3-4-12-13(5-11)21-9-20-12/h3-8H,2,9H2,1H3,(H,17,19)/b15-6+
InChIKeyJCUKMVJJKMVCAF-GIDUJCDVSA-N
XLogP1.40
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.40
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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Related Compounds

1H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-
CID 686254
N-[1-(3-methylbenzyl)-1H-pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1510954
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
1,3-benzodioxol-5-yl{1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanone
CID 16190270
N'-[(1E)-1-(pyridin-3-yl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 9649111
N-(1-benzyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 1509196
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5412212
N-[(E)-pyridin-3-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6323022
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 6499773
N'-[(1E)-pyridin-4-ylmethylene]-1,3-benzodioxole-5-carbohydrazide
CID 6907900

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6874720) is N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JCUKMVJJKMVCAF-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-2-18-8-10(7-16-18)6-15-17-14(19)11-3-4-12-13(5-11)21-9-20-12/h3-8H,2,9H2,1H3,(H,17,19)/b15-6+.
What are the key properties of N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 286.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6874720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).