3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole

C16H28F2N2 — CID 139481283

IUPAC3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole
SMILESCc1cc(CCC(C)CCC(F)F)nn1CCC(C)C
InChIInChI=1S/C16H28F2N2/c1-12(2)9-10-20-14(4)11-15(19-20)7-5-13(3)6-8-16(17)18/h11-13,16H,5-10H2,1-4H3
InChIKeyLQNHDYOLGLRSJT-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.85
Rot. Bonds9

About 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole

3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole (PubChem CID 139481283) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole.

Molecular Properties

Compound Name3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole
PubChem CID139481283
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole
SMILESCc1cc(CCC(C)CCC(F)F)nn1CCC(C)C
InChIInChI=1S/C16H28F2N2/c1-12(2)9-10-20-14(4)11-15(19-20)7-5-13(3)6-8-16(17)18/h11-13,16H,5-10H2,1-4H3
InChIKeyLQNHDYOLGLRSJT-UHFFFAOYSA-N
XLogP4.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole?
The IUPAC name of 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole (CID 139481283) is 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole.
What is the SMILES notation for 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole?
The canonical SMILES for 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole is Cc1cc(CCC(C)CCC(F)F)nn1CCC(C)C.
What is the InChIKey of 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole?
The InChIKey is LQNHDYOLGLRSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-12(2)9-10-20-14(4)11-15(19-20)7-5-13(3)6-8-16(17)18/h11-13,16H,5-10H2,1-4H3.
What are the key properties of 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole?
3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole has a molecular weight of 286.41 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-3-methylhexyl)-5-methyl-1-(3-methylbutyl)pyrazole is sourced from PubChem (CID 139481283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).