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

C14H12ClF3N4O3 — CID 16958453

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClF3N4O3/c1-7-13(22(24)25)8(2)21(20-7)6-12(23)19-11-4-3-9(15)5-10(11)14(16,17)18/h3-5H,6H2,1-2H3,(H,19,23)
InChIKeyZLVRWZOHXGGTMB-UHFFFAOYSA-N
MW376.72 g/mol
LogP3.72
Rot. Bonds4

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 16958453) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID16958453
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClF3N4O3/c1-7-13(22(24)25)8(2)21(20-7)6-12(23)19-11-4-3-9(15)5-10(11)14(16,17)18/h3-5H,6H2,1-2H3,(H,19,23)
InChIKeyZLVRWZOHXGGTMB-UHFFFAOYSA-N
XLogP3.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869476
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524404
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4130155
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915256

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 16958453) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is ZLVRWZOHXGGTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c1-7-13(22(24)25)8(2)21(20-7)6-12(23)19-11-4-3-9(15)5-10(11)14(16,17)18/h3-5H,6H2,1-2H3,(H,19,23).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 376.72 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 16958453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).