4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole

C12H19F3N2 — CID 129166801

IUPAC4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole
SMILESCC(C)c1cnn(CCCCCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2/c1-10(2)11-8-16-17(9-11)7-5-3-4-6-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyBFCDYSZWVSZBDV-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.13
Rot. Bonds6

About 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole

4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole (PubChem CID 129166801) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole.

Molecular Properties

Compound Name4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole
PubChem CID129166801
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole
SMILESCC(C)c1cnn(CCCCCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2/c1-10(2)11-8-16-17(9-11)7-5-3-4-6-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyBFCDYSZWVSZBDV-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole 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 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole?
The IUPAC name of 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole (CID 129166801) is 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole.
What is the SMILES notation for 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole?
The canonical SMILES for 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole is CC(C)c1cnn(CCCCCC(F)(F)F)c1.
What is the InChIKey of 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole?
The InChIKey is BFCDYSZWVSZBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-10(2)11-8-16-17(9-11)7-5-3-4-6-12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole?
4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole has a molecular weight of 248.29 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-(6,6,6-trifluorohexyl)pyrazole is sourced from PubChem (CID 129166801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).