2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

C9H10F4N4O3 — CID 169172610

IUPAC2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C9H10F4N4O3/c1-2-5(8(18)14-4-9(11,12)13)16-3-6(17(19)20)7(10)15-16/h3,5H,2,4H2,1H3,(H,14,18)
InChIKeyPPTXPWYXGOJCDE-UHFFFAOYSA-N
MW298.20 g/mol
LogP1.56
Rot. Bonds5

About 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 169172610) has the molecular formula C9H10F4N4O3 and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID169172610
Molecular FormulaC9H10F4N4O3
Molecular Weight298.20 g/mol
Exact Mass298.07
IUPAC Name2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C9H10F4N4O3/c1-2-5(8(18)14-4-9(11,12)13)16-3-6(17(19)20)7(10)15-16/h3,5H,2,4H2,1H3,(H,14,18)
InChIKeyPPTXPWYXGOJCDE-UHFFFAOYSA-N
XLogP1.56
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.56
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-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 169172610) is 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is CCC(C(=O)NCC(F)(F)F)n1cc([N+](=O)[O-])c(F)n1.
What is the InChIKey of 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is PPTXPWYXGOJCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N4O3/c1-2-5(8(18)14-4-9(11,12)13)16-3-6(17(19)20)7(10)15-16/h3,5H,2,4H2,1H3,(H,14,18).
What are the key properties of 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 298.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 169172610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).