3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole

C14H20F2N2O — CID 174321519

IUPAC3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole
SMILESFC1(F)CCC(c2ccn(C3CCCCO3)n2)CC1
InChIInChI=1S/C14H20F2N2O/c15-14(16)7-4-11(5-8-14)12-6-9-18(17-12)13-3-1-2-10-19-13/h6,9,11,13H,1-5,7-8,10H2
InChIKeyJUTWVPNBVKQIBS-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.88
Rot. Bonds2

About 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole

3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole (PubChem CID 174321519) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole
PubChem CID174321519
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole
SMILESFC1(F)CCC(c2ccn(C3CCCCO3)n2)CC1
InChIInChI=1S/C14H20F2N2O/c15-14(16)7-4-11(5-8-14)12-6-9-18(17-12)13-3-1-2-10-19-13/h6,9,11,13H,1-5,7-8,10H2
InChIKeyJUTWVPNBVKQIBS-UHFFFAOYSA-N
XLogP3.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole (CID 174321519) is 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole is FC1(F)CCC(c2ccn(C3CCCCO3)n2)CC1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole?
The InChIKey is JUTWVPNBVKQIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c15-14(16)7-4-11(5-8-14)12-6-9-18(17-12)13-3-1-2-10-19-13/h6,9,11,13H,1-5,7-8,10H2.
What are the key properties of 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole?
3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole has a molecular weight of 270.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 174321519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).