ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol

C16H27F3N2O — CID 157041997

IUPACethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol
SMILESCC.CC(C)c1cc(C(F)(F)F)n(CC2CCC(O)CC2)n1
InChIInChI=1S/C14H21F3N2O.C2H6/c1-9(2)12-7-13(14(15,16)17)19(18-12)8-10-3-5-11(20)6-4-10;1-2/h7,9-11,20H,3-6,8H2,1-2H3;1-2H3
InChIKeyXAKGKFNDJXYSDW-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.60
Rot. Bonds3

About ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol

ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol (PubChem CID 157041997) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Nameethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol
PubChem CID157041997
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Nameethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol
SMILESCC.CC(C)c1cc(C(F)(F)F)n(CC2CCC(O)CC2)n1
InChIInChI=1S/C14H21F3N2O.C2H6/c1-9(2)12-7-13(14(15,16)17)19(18-12)8-10-3-5-11(20)6-4-10;1-2/h7,9-11,20H,3-6,8H2,1-2H3;1-2H3
InChIKeyXAKGKFNDJXYSDW-UHFFFAOYSA-N
XLogP4.60
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol?
The IUPAC name of ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol (CID 157041997) is ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol is CC.CC(C)c1cc(C(F)(F)F)n(CC2CCC(O)CC2)n1.
What is the InChIKey of ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol?
The InChIKey is XAKGKFNDJXYSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O.C2H6/c1-9(2)12-7-13(14(15,16)17)19(18-12)8-10-3-5-11(20)6-4-10;1-2/h7,9-11,20H,3-6,8H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol?
ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol has a molecular weight of 320.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[3-propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 157041997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).