N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide

C15H15F3N4O3 — CID 19282633

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(CCNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N4O3/c1-9-13(22(24)25)10(2)21(20-9)7-6-19-14(23)11-4-3-5-12(8-11)15(16,17)18/h3-5,8H,6-7H2,1-2H3,(H,19,23)
InChIKeyNKPDOQLYIQGUOQ-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.86
Rot. Bonds5

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 19282633) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID19282633
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1nn(CCNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N4O3/c1-9-13(22(24)25)10(2)21(20-9)7-6-19-14(23)11-4-3-5-12(8-11)15(16,17)18/h3-5,8H,6-7H2,1-2H3,(H,19,23)
InChIKeyNKPDOQLYIQGUOQ-UHFFFAOYSA-N
XLogP2.86
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.86
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'}

Analyze N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19282026
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19282025
3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19282099
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 121120713
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19282688
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 121139270
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19282019
N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide
CID 2820278
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 19282633) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide is Cc1nn(CCNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NKPDOQLYIQGUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-9-13(22(24)25)10(2)21(20-9)7-6-19-14(23)11-4-3-5-12(8-11)15(16,17)18/h3-5,8H,6-7H2,1-2H3,(H,19,23).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 356.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 19282633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).