4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide

C13H11F3N4O3 — CID 90588590

IUPAC4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)11-5-7-19(18-11)8-6-17-12(21)9-1-3-10(4-2-9)20(22)23/h1-5,7H,6,8H2,(H,17,21)
InChIKeyYYIXWNJWLXRWQL-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.24
Rot. Bonds5

About 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide

4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide (PubChem CID 90588590) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
PubChem CID90588590
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)11-5-7-19(18-11)8-6-17-12(21)9-1-3-10(4-2-9)20(22)23/h1-5,7H,6,8H2,(H,17,21)
InChIKeyYYIXWNJWLXRWQL-UHFFFAOYSA-N
XLogP2.24
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.24
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

3,4-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588560
3,4-difluoro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588575
4-propan-2-yloxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 71808023
3,5-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588556
N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9308901
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 166407431
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588569
2-ethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butanamide
CID 90588535
2,2-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 90588530
1-methyl-2-oxo-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyridine-3-carboxamide
CID 71808010
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
CID 121121235

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide (CID 90588590) is 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide is O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
The InChIKey is YYIXWNJWLXRWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c14-13(15,16)11-5-7-19(18-11)8-6-17-12(21)9-1-3-10(4-2-9)20(22)23/h1-5,7H,6,8H2,(H,17,21).
What are the key properties of 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide?
4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide has a molecular weight of 328.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90588590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).