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

C14H18F2N2O — CID 150580022

IUPAC3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole
SMILESFC1(F)CC=C(c2ccn(C3CCCCO3)n2)CC1
InChIInChI=1S/C14H18F2N2O/c15-14(16)7-4-11(5-8-14)12-6-9-18(17-12)13-3-1-2-10-19-13/h4,6,9,13H,1-3,5,7-8,10H2
InChIKeyINPZGCIKSPQWQW-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.78
Rot. Bonds2

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

3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole (PubChem CID 150580022) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole
PubChem CID150580022
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole
SMILESFC1(F)CC=C(c2ccn(C3CCCCO3)n2)CC1
InChIInChI=1S/C14H18F2N2O/c15-14(16)7-4-11(5-8-14)12-6-9-18(17-12)13-3-1-2-10-19-13/h4,6,9,13H,1-3,5,7-8,10H2
InChIKeyINPZGCIKSPQWQW-UHFFFAOYSA-N
XLogP3.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole (CID 150580022) is 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole is FC1(F)CC=C(c2ccn(C3CCCCO3)n2)CC1.
What is the InChIKey of 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole?
The InChIKey is INPZGCIKSPQWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c15-14(16)7-4-11(5-8-14)12-6-9-18(17-12)13-3-1-2-10-19-13/h4,6,9,13H,1-3,5,7-8,10H2.
What are the key properties of 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole?
3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole has a molecular weight of 268.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexen-1-yl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 150580022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).