N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide

C15H15BrN4O3 — CID 6890516

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1Br
InChIInChI=1S/C15H15BrN4O3/c1-9-15(16)10(2)20(19-9)7-14(21)18-17-6-11-3-4-12-13(5-11)23-8-22-12/h3-6H,7-8H2,1-2H3,(H,18,21)/b17-6+
InChIKeyYODFNXQRSNCBSV-UBKPWBPPSA-N
MW379.21 g/mol
LogP2.14
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 6890516) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID6890516
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1Br
InChIInChI=1S/C15H15BrN4O3/c1-9-15(16)10(2)20(19-9)7-14(21)18-17-6-11-3-4-12-13(5-11)23-8-22-12/h3-6H,7-8H2,1-2H3,(H,18,21)/b17-6+
InChIKeyYODFNXQRSNCBSV-UBKPWBPPSA-N
XLogP2.14
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.14
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'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6891040
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901535
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433
4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 6873334
N'-(1,3-benzodioxol-5-ylmethylene)-2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetohydrazide
CID 9563791
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9665649
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
CID 998213
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2344705
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3354376
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-methylpyrazole-3-carboxamide
CID 4393469
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 3423344
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4103567

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide (CID 6890516) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide is Cc1nn(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1Br.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is YODFNXQRSNCBSV-UBKPWBPPSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-9-15(16)10(2)20(19-9)7-14(21)18-17-6-11-3-4-12-13(5-11)23-8-22-12/h3-6H,7-8H2,1-2H3,(H,18,21)/b17-6+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 379.21 g/mol, XLogP of 2.14, 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-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 6890516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).