2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

C13H11F3N4O3 — CID 4915850

IUPAC2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H11F3N4O3/c1-8(19-7-11(6-17-19)20(22)23)12(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-8H,1H3,(H,18,21)
InChIKeyDLXWFCVQTCAQEB-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 4915850) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID4915850
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(C(F)(F)F)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H11F3N4O3/c1-8(19-7-11(6-17-19)20(22)23)12(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-8H,1H3,(H,18,21)
InChIKeyDLXWFCVQTCAQEB-UHFFFAOYSA-N
XLogP3.01
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.01
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

(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95989737
N-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723
2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19538644
4-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]benzamide
CID 831802
2-(4-nitropyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19528793
(2R)-N-(6-methyl-2-pyridinyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7304876
(2R)-N-(2,3-dichlorophenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7366681
5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 20788066
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 4915850) is 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cccc(C(F)(F)F)c1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DLXWFCVQTCAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-8(19-7-11(6-17-19)20(22)23)12(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-8H,1H3,(H,18,21).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 328.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4915850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).