1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide

C7H8F2N4O3 — CID 153281544

IUPAC1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])nn1CC(F)F
InChIInChI=1S/C7H8F2N4O3/c1-10-7(14)4-2-6(13(15)16)11-12(4)3-5(8)9/h2,5H,3H2,1H3,(H,10,14)
InChIKeyOPFLJHPUTWJAAO-UHFFFAOYSA-N
MW234.16 g/mol
LogP0.42
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide

1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide (PubChem CID 153281544) has the molecular formula C7H8F2N4O3 and a molecular weight of 234.16 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide
PubChem CID153281544
Molecular FormulaC7H8F2N4O3
Molecular Weight234.16 g/mol
Exact Mass234.06
IUPAC Name1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])nn1CC(F)F
InChIInChI=1S/C7H8F2N4O3/c1-10-7(14)4-2-6(13(15)16)11-12(4)3-5(8)9/h2,5H,3H2,1H3,(H,10,14)
InChIKeyOPFLJHPUTWJAAO-UHFFFAOYSA-N
XLogP0.42
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 50.42
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 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide (CID 153281544) is 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide is CNC(=O)c1cc([N+](=O)[O-])nn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide?
The InChIKey is OPFLJHPUTWJAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N4O3/c1-10-7(14)4-2-6(13(15)16)11-12(4)3-5(8)9/h2,5H,3H2,1H3,(H,10,14).
What are the key properties of 1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide?
1-(2,2-difluoroethyl)-N-methyl-3-nitropyrazole-5-carboxamide has a molecular weight of 234.16 g/mol, XLogP of 0.42, 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)-N-methyl-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 153281544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).