methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate

C7H7F2N3O4 — CID 132586331

IUPACmethyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-11(3-5(8)9)10-6(4)12(14)15/h2,5H,3H2,1H3
InChIKeyCXOVHUVXFRYONN-UHFFFAOYSA-N
MW235.15 g/mol
LogP0.84
Rot. Bonds4

About methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate

methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate (PubChem CID 132586331) has the molecular formula C7H7F2N3O4 and a molecular weight of 235.15 g/mol. Its IUPAC name is methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
PubChem CID132586331
Molecular FormulaC7H7F2N3O4
Molecular Weight235.15 g/mol
Exact Mass235.04
IUPAC Namemethyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-11(3-5(8)9)10-6(4)12(14)15/h2,5H,3H2,1H3
InChIKeyCXOVHUVXFRYONN-UHFFFAOYSA-N
XLogP0.84
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
ethyl 3-amino-1-(2,2-difluoroethyl)pyrazole-4-carboxylate
CID 97298350
methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate
CID 154881969
methyl 6-fluoro-3-nitropyrazine-2-carboxylate
CID 22662836
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate?
The IUPAC name of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate (CID 132586331) is methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate is COC(=O)c1cn(CC(F)F)nc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate?
The InChIKey is CXOVHUVXFRYONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-11(3-5(8)9)10-6(4)12(14)15/h2,5H,3H2,1H3.
What are the key properties of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate?
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate has a molecular weight of 235.15 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate is sourced from PubChem (CID 132586331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).