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

C14H14N4O3 — CID 6875071

IUPACN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O3/c1-9-11(7-18(2)17-9)6-15-16-14(19)10-3-4-12-13(5-10)21-8-20-12/h3-7H,8H2,1-2H3,(H,16,19)/b15-6+
InChIKeyORHFBEDALJEIIX-GIDUJCDVSA-N
MW286.29 g/mol
LogP1.22
Rot. Bonds3

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

N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6875071) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6875071
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O3/c1-9-11(7-18(2)17-9)6-15-16-14(19)10-3-4-12-13(5-10)21-8-20-12/h3-7H,8H2,1-2H3,(H,16,19)/b15-6+
InChIKeyORHFBEDALJEIIX-GIDUJCDVSA-N
XLogP1.22
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.22
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)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6875071) is N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1nn(C)cc1/C=N/NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ORHFBEDALJEIIX-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9-11(7-18(2)17-9)6-15-16-14(19)10-3-4-12-13(5-10)21-8-20-12/h3-7H,8H2,1-2H3,(H,16,19)/b15-6+.
What are the key properties of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 286.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6875071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).