1-(2,2-difluoroethyl)-4-nitropyrazole

C5H5F2N3O2 — CID 19614647

IUPAC1-(2,2-difluoroethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1
InChIInChI=1S/C5H5F2N3O2/c6-5(7)3-9-2-4(1-8-9)10(11)12/h1-2,5H,3H2
InChIKeyQMQIIEPTRYGDHE-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.06
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-nitropyrazole

1-(2,2-difluoroethyl)-4-nitropyrazole (PubChem CID 19614647) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-nitropyrazole
PubChem CID19614647
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name1-(2,2-difluoroethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1
InChIInChI=1S/C5H5F2N3O2/c6-5(7)3-9-2-4(1-8-9)10(11)12/h1-2,5H,3H2
InChIKeyQMQIIEPTRYGDHE-UHFFFAOYSA-N
XLogP1.06
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,2-difluoroethyl)-4-nitropyrazole 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 1-(2,2-difluoroethyl)-4-nitropyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-nitropyrazole (CID 19614647) is 1-(2,2-difluoroethyl)-4-nitropyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-nitropyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-nitropyrazole is O=[N+]([O-])c1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-nitropyrazole?
The InChIKey is QMQIIEPTRYGDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c6-5(7)3-9-2-4(1-8-9)10(11)12/h1-2,5H,3H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-nitropyrazole?
1-(2,2-difluoroethyl)-4-nitropyrazole has a molecular weight of 177.11 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-nitropyrazole is sourced from PubChem (CID 19614647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).