1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole

C13H22F2N2 — CID 126500106

IUPAC1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole
SMILESCCCCCCC(C)c1cnn(CC(F)F)c1
InChIInChI=1S/C13H22F2N2/c1-3-4-5-6-7-11(2)12-8-16-17(9-12)10-13(14)15/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyHUQBGJKOVBEVEM-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.22
Rot. Bonds8

About 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole

1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole (PubChem CID 126500106) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole
PubChem CID126500106
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole
SMILESCCCCCCC(C)c1cnn(CC(F)F)c1
InChIInChI=1S/C13H22F2N2/c1-3-4-5-6-7-11(2)12-8-16-17(9-12)10-13(14)15/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyHUQBGJKOVBEVEM-UHFFFAOYSA-N
XLogP4.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole 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-octan-2-ylpyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole (CID 126500106) is 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole is CCCCCCC(C)c1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole?
The InChIKey is HUQBGJKOVBEVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2/c1-3-4-5-6-7-11(2)12-8-16-17(9-12)10-13(14)15/h8-9,11,13H,3-7,10H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole?
1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole has a molecular weight of 244.33 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-octan-2-ylpyrazole is sourced from PubChem (CID 126500106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).