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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Related Compounds

(3-Methylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 899247
1H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-
CID 686254
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6874720
N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875077
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6891040
N'-[(1E)-1-(pyridin-3-yl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 9649111
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5412212
3,4,5-triethoxy-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]benzohydrazide
CID 5431522
N'-(1,3-benzodioxol-5-ylmethylene)-1-(4-chlorobenzyl)-1H-pyrazole-3-carbohydrazide
CID 9618038
1,3-benzodioxol-5-yl{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CID 24792971
5-[1-(1,3-benzodioxol-5-ylmethyl)pyrazol-3-yl]-N-hydroxypentanamide
CID 72195593

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).