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

C8H9F2N3O4 — CID 122170828

IUPACethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9F2N3O4/c1-2-17-8(14)7-5(13(15)16)3-12(11-7)4-6(9)10/h3,6H,2,4H2,1H3
InChIKeyFEQRVWKNRGJZOQ-UHFFFAOYSA-N
MW249.17 g/mol
LogP1.23
Rot. Bonds5

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

ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate (PubChem CID 122170828) has the molecular formula C8H9F2N3O4 and a molecular weight of 249.17 g/mol. Its IUPAC name is ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
PubChem CID122170828
Molecular FormulaC8H9F2N3O4
Molecular Weight249.17 g/mol
Exact Mass249.06
IUPAC Nameethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9F2N3O4/c1-2-17-8(14)7-5(13(15)16)3-12(11-7)4-6(9)10/h3,6H,2,4H2,1H3
InChIKeyFEQRVWKNRGJZOQ-UHFFFAOYSA-N
XLogP1.23
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 51.23
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'}

Analyze ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
CID 122170798
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 3-amino-1-(2,2-difluoroethyl)pyrazole-4-carboxylate
CID 97298350
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
CID 132586331
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
CID 163333250
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate (CID 122170828) is ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate is CCOC(=O)c1nn(CC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate?
The InChIKey is FEQRVWKNRGJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O4/c1-2-17-8(14)7-5(13(15)16)3-12(11-7)4-6(9)10/h3,6H,2,4H2,1H3.
What are the key properties of ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate?
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate has a molecular weight of 249.17 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 122170828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).