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

C9H9F5N4O3 — CID 169172584

IUPAC4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(NCC(F)(F)F)C(CC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H9F5N4O3/c10-7(11)1-6(8(19)15-4-9(12,13)14)17-3-5(2-16-17)18(20)21/h2-3,6-7H,1,4H2,(H,15,19)
InChIKeyBPKNYGQPIKLSMO-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.67
Rot. Bonds6

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

4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 169172584) has the molecular formula C9H9F5N4O3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID169172584
Molecular FormulaC9H9F5N4O3
Molecular Weight316.19 g/mol
Exact Mass316.06
IUPAC Name4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(NCC(F)(F)F)C(CC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H9F5N4O3/c10-7(11)1-6(8(19)15-4-9(12,13)14)17-3-5(2-16-17)18(20)21/h2-3,6-7H,1,4H2,(H,15,19)
InChIKeyBPKNYGQPIKLSMO-UHFFFAOYSA-N
XLogP1.67
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.67
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 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 169172584) is 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is O=C(NCC(F)(F)F)C(CC(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is BPKNYGQPIKLSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N4O3/c10-7(11)1-6(8(19)15-4-9(12,13)14)17-3-5(2-16-17)18(20)21/h2-3,6-7H,1,4H2,(H,15,19).
What are the key properties of 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 316.19 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 169172584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).