ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate

C8H9F2N3O4 — CID 135374410

IUPACethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)C(F)(F)n1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C8H9F2N3O4/c1-3-17-7(14)8(9,10)12-4-6(13(15)16)5(2)11-12/h4H,3H2,1-2H3
InChIKeyBBNKAJDBYAKNKF-UHFFFAOYSA-N
MW249.17 g/mol
LogP1.21
Rot. Bonds4

About ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate

ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate (PubChem CID 135374410) has the molecular formula C8H9F2N3O4 and a molecular weight of 249.17 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate
PubChem CID135374410
Molecular FormulaC8H9F2N3O4
Molecular Weight249.17 g/mol
Exact Mass249.06
IUPAC Nameethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)C(F)(F)n1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C8H9F2N3O4/c1-3-17-7(14)8(9,10)12-4-6(13(15)16)5(2)11-12/h4H,3H2,1-2H3
InChIKeyBBNKAJDBYAKNKF-UHFFFAOYSA-N
XLogP1.21
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 51.21
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 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate (CID 135374410) is ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate is CCOC(=O)C(F)(F)n1cc([N+](=O)[O-])c(C)n1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is BBNKAJDBYAKNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O4/c1-3-17-7(14)8(9,10)12-4-6(13(15)16)5(2)11-12/h4H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate?
ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 249.17 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 135374410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).