2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

C9H11F3N4O3 — CID 169172853

IUPAC2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H11F3N4O3/c1-2-7(8(17)13-5-9(10,11)12)15-4-6(3-14-15)16(18)19/h3-4,7H,2,5H2,1H3,(H,13,17)
InChIKeyOOXUSPGMKNICLX-UHFFFAOYSA-N
MW280.21 g/mol
LogP1.42
Rot. Bonds5

About 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 169172853) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID169172853
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H11F3N4O3/c1-2-7(8(17)13-5-9(10,11)12)15-4-6(3-14-15)16(18)19/h3-4,7H,2,5H2,1H3,(H,13,17)
InChIKeyOOXUSPGMKNICLX-UHFFFAOYSA-N
XLogP1.42
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 169172853) is 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is CCC(C(=O)NCC(F)(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OOXUSPGMKNICLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-2-7(8(17)13-5-9(10,11)12)15-4-6(3-14-15)16(18)19/h3-4,7H,2,5H2,1H3,(H,13,17).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 280.21 g/mol, XLogP of 1.42, 5 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-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 169172853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).