N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide

C14H14N4O3 — CID 6891040

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
SMILESCc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O3/c1-10-4-5-16-18(10)8-14(19)17-15-7-11-2-3-12-13(6-11)21-9-20-12/h2-7H,8-9H2,1H3,(H,17,19)/b15-7+
InChIKeyGRLBZVFSKMJVAS-VIZOYTHASA-N
MW286.29 g/mol
LogP1.07
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide (PubChem CID 6891040) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
PubChem CID6891040
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
SMILESCc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O3/c1-10-4-5-16-18(10)8-14(19)17-15-7-11-2-3-12-13(6-11)21-9-20-12/h2-7H,8-9H2,1H3,(H,17,19)/b15-7+
InChIKeyGRLBZVFSKMJVAS-VIZOYTHASA-N
XLogP1.07
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 ≤ 51.07
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

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
N'-(1,3-benzodioxol-5-ylmethylene)-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873006
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901535
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6902015
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433
5-[1-(1,3-benzodioxol-5-ylmethyl)pyrazol-3-yl]-N-hydroxypentanamide
CID 72195593
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 6467973
(e)-3-(3,5-Dimethyl-1h-pyrazol-1-yl)-n'-(3-hydroxy-4-methoxybenzylidene)propanehydrazide
CID 6882870
[4-[[[2-(3,5-Dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 44201393
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135650437
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide (CID 6891040) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide is Cc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
The InChIKey is GRLBZVFSKMJVAS-VIZOYTHASA-N. The full InChI is InChI=1S/C14H14N4O3/c1-10-4-5-16-18(10)8-14(19)17-15-7-11-2-3-12-13(6-11)21-9-20-12/h2-7H,8-9H2,1H3,(H,17,19)/b15-7+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide has a molecular weight of 286.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(5-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 6891040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).