N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C16H14F3N5O4 — CID 55715082

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N5O4/c1-9-15(24(26)27)10(2)23(22-9)7-14(25)21-12-3-4-13(11(5-12)6-20)28-8-16(17,18)19/h3-5H,7-8H2,1-2H3,(H,21,25)
InChIKeyRKFFNJVEDQXNSI-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.86
Rot. Bonds6

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 55715082) has the molecular formula C16H14F3N5O4 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID55715082
Molecular FormulaC16H14F3N5O4
Molecular Weight397.31 g/mol
Exact Mass397.10
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N5O4/c1-9-15(24(26)27)10(2)23(22-9)7-14(25)21-12-3-4-13(11(5-12)6-20)28-8-16(17,18)19/h3-5H,7-8H2,1-2H3,(H,21,25)
InChIKeyRKFFNJVEDQXNSI-UHFFFAOYSA-N
XLogP2.86
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 841200
ethyl (3,5-dimethyl-4-{[(3-methyl-4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507006
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-methoxybenzyl)acetamide
CID 2978791
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 16000215
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 2970404
2-(3,5-dimethyl-4-nitropyrazolyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1101559
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 1924679
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 4773167
N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-6-nitro-2-oxo-2H-chromene-3-carboxamide
CID 2970949
[2-[2-(2-Methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4856267
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 4865600
N-{4-[chloro(difluoro)methoxy]phenyl}-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 5301151

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 55715082) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is RKFFNJVEDQXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4/c1-9-15(24(26)27)10(2)23(22-9)7-14(25)21-12-3-4-13(11(5-12)6-20)28-8-16(17,18)19/h3-5H,7-8H2,1-2H3,(H,21,25).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 397.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 55715082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).