ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate

C7H7F2N3O4 — CID 121374545

IUPACethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C7H7F2N3O4/c1-2-16-6(13)4-3-5(12(14)15)10-11(4)7(8)9/h3,7H,2H2,1H3
InChIKeyYKDRWFQEPPWIIL-UHFFFAOYSA-N
MW235.15 g/mol
LogP1.36
Rot. Bonds4

About ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate

ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate (PubChem CID 121374545) has the molecular formula C7H7F2N3O4 and a molecular weight of 235.15 g/mol. Its IUPAC name is ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
PubChem CID121374545
Molecular FormulaC7H7F2N3O4
Molecular Weight235.15 g/mol
Exact Mass235.04
IUPAC Nameethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])nn1C(F)F
InChIInChI=1S/C7H7F2N3O4/c1-2-16-6(13)4-3-5(12(14)15)10-11(4)7(8)9/h3,7H,2H2,1H3
InChIKeyYKDRWFQEPPWIIL-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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

ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 3-(difluoromethyl)-2-methoxy-6-nitropyridine-4-carboxylate
CID 133099289
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630
ethyl 1-methyl-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethylcarbamoyl]pyrazole-5-carboxylate
CID 4866858
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate (CID 121374545) is ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])nn1C(F)F.
What is the InChIKey of ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
The InChIKey is YKDRWFQEPPWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O4/c1-2-16-6(13)4-3-5(12(14)15)10-11(4)7(8)9/h3,7H,2H2,1H3.
What are the key properties of ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate?
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate has a molecular weight of 235.15 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate is sourced from PubChem (CID 121374545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).