methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate

C7H7F2N3O4 — CID 146569735

IUPACmethyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])nn1CC(F)F
InChIInChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-6(12(14)15)10-11(4)3-5(8)9/h2,5H,3H2,1H3
InChIKeyHWWOENCSXPESAR-UHFFFAOYSA-N
MW235.15 g/mol
LogP0.84
Rot. Bonds4

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

methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate (PubChem CID 146569735) 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-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
PubChem CID146569735
Molecular FormulaC7H7F2N3O4
Molecular Weight235.15 g/mol
Exact Mass235.04
IUPAC Namemethyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])nn1CC(F)F
InChIInChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-6(12(14)15)10-11(4)3-5(8)9/h2,5H,3H2,1H3
InChIKeyHWWOENCSXPESAR-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

methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588672
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
CID 121374545
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
CID 132586331
N-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 161146532
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
CID 171813421
methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate
CID 133104560
methyl 4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carboxylate
CID 133103216
ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
CID 130229665
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282948

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate?
The IUPAC name of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate (CID 146569735) is methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate is COC(=O)c1cc([N+](=O)[O-])nn1CC(F)F.
What is the InChIKey of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate?
The InChIKey is HWWOENCSXPESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O4/c1-16-7(13)4-2-6(12(14)15)10-11(4)3-5(8)9/h2,5H,3H2,1H3.
What are the key properties of methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate?
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-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-5-carboxylate is sourced from PubChem (CID 146569735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).