2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

C13H11ClF6N6O — CID 119056109

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N/N=C/c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C13H11ClF6N6O/c1-7-10(14)11(13(18,19)20)24-26(7)5-9(27)22-21-4-8-2-3-25(23-8)6-12(15,16)17/h2-4H,5-6H2,1H3,(H,22,27)/b21-4+
InChIKeyCLHQUDKGXKRSPK-IPBDZQFASA-N
MW416.71 g/mol
LogP2.77
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (PubChem CID 119056109) has the molecular formula C13H11ClF6N6O and a molecular weight of 416.71 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
PubChem CID119056109
Molecular FormulaC13H11ClF6N6O
Molecular Weight416.71 g/mol
Exact Mass416.06
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N/N=C/c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C13H11ClF6N6O/c1-7-10(14)11(13(18,19)20)24-26(7)5-9(27)22-21-4-8-2-3-25(23-8)6-12(15,16)17/h2-4H,5-6H2,1H3,(H,22,27)/b21-4+
InChIKeyCLHQUDKGXKRSPK-IPBDZQFASA-N
XLogP2.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 52.77
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056100
2-(5-methylpyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 171131122
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide
CID 171130860
4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056066
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]furan-3-carboxamide
CID 91969539
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylacetamide
CID 19523531
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 124854955
4-bromo-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056089
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 124855029
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
CID 19523480
N-(4-bromo-2-fluorophenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523312

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (CID 119056109) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N/N=C/c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The InChIKey is CLHQUDKGXKRSPK-IPBDZQFASA-N. The full InChI is InChI=1S/C13H11ClF6N6O/c1-7-10(14)11(13(18,19)20)24-26(7)5-9(27)22-21-4-8-2-3-25(23-8)6-12(15,16)17/h2-4H,5-6H2,1H3,(H,22,27)/b21-4+.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide has a molecular weight of 416.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 119056109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).