2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

C16H16ClF3N4O3 — CID 55923742

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nn(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c(C)c1Cl
InChIInChI=1S/C16H16ClF3N4O3/c1-10-15(17)11(2)23(21-10)8-14(25)22(9-16(18,19)20)7-12-5-3-4-6-13(12)24(26)27/h3-6H,7-9H2,1-2H3
InChIKeyFNGAVUJZYQYONJ-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.65
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55923742) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55923742
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nn(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c(C)c1Cl
InChIInChI=1S/C16H16ClF3N4O3/c1-10-15(17)11(2)23(21-10)8-14(25)22(9-16(18,19)20)7-12-5-3-4-6-13(12)24(26)27/h3-6H,7-9H2,1-2H3
InChIKeyFNGAVUJZYQYONJ-UHFFFAOYSA-N
XLogP3.65
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 47049422
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762267
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55664217
5-(furan-2-yl)-4-methyl-2-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 55861723
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 55923742) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1nn(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is FNGAVUJZYQYONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3/c1-10-15(17)11(2)23(21-10)8-14(25)22(9-16(18,19)20)7-12-5-3-4-6-13(12)24(26)27/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 404.78 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55923742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).