2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

C12H12F3N7O3 — CID 124854955

IUPAC2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N/N=C\c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C12H12F3N7O3/c1-8-17-10(22(24)25)5-20(8)6-11(23)18-16-4-9-2-3-21(19-9)7-12(13,14)15/h2-5H,6-7H2,1H3,(H,18,23)/b16-4-
InChIKeyYEQMIXKFXLKRLQ-XRVIQIRUSA-N
MW359.27 g/mol
LogP1.01
Rot. Bonds6

About 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (PubChem CID 124854955) has the molecular formula C12H12F3N7O3 and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
PubChem CID124854955
Molecular FormulaC12H12F3N7O3
Molecular Weight359.27 g/mol
Exact Mass359.10
IUPAC Name2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N/N=C\c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C12H12F3N7O3/c1-8-17-10(22(24)25)5-20(8)6-11(23)18-16-4-9-2-3-21(19-9)7-12(13,14)15/h2-5H,6-7H2,1H3,(H,18,23)/b16-4-
InChIKeyYEQMIXKFXLKRLQ-XRVIQIRUSA-N
XLogP1.01
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 124855029
2-(5-methylpyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 171131122
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056100
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056109
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]furan-3-carboxamide
CID 91969539
4-bromo-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056089
4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056066
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
N-(1-amino-2-methylpropan-2-yl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119522602
N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 42644678

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (CID 124854955) is 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is Cc1nc([N+](=O)[O-])cn1CC(=O)N/N=C\c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The InChIKey is YEQMIXKFXLKRLQ-XRVIQIRUSA-N. The full InChI is InChI=1S/C12H12F3N7O3/c1-8-17-10(22(24)25)5-20(8)6-11(23)18-16-4-9-2-3-21(19-9)7-12(13,14)15/h2-5H,6-7H2,1H3,(H,18,23)/b16-4-.
What are the key properties of 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide has a molecular weight of 359.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 124854955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).