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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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).