1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide

C6H6F2N4O3 — CID 119053440

IUPAC1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
SMILESNC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C6H6F2N4O3/c7-4(8)2-11-1-3(5(9)13)6(10-11)12(14)15/h1,4H,2H2,(H2,9,13)
InChIKeyOYZHJOYLEVBSRE-UHFFFAOYSA-N
MW220.13 g/mol
LogP0.16
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide

1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide (PubChem CID 119053440) has the molecular formula C6H6F2N4O3 and a molecular weight of 220.13 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
PubChem CID119053440
Molecular FormulaC6H6F2N4O3
Molecular Weight220.13 g/mol
Exact Mass220.04
IUPAC Name1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
SMILESNC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C6H6F2N4O3/c7-4(8)2-11-1-3(5(9)13)6(10-11)12(14)15/h1,4H,2H2,(H2,9,13)
InChIKeyOYZHJOYLEVBSRE-UHFFFAOYSA-N
XLogP0.16
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 50.16
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 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide (CID 119053440) is 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide is NC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide?
The InChIKey is OYZHJOYLEVBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N4O3/c7-4(8)2-11-1-3(5(9)13)6(10-11)12(14)15/h1,4H,2H2,(H2,9,13).
What are the key properties of 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide?
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide has a molecular weight of 220.13 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide is sourced from PubChem (CID 119053440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).