3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile

C18H26F3N3O — CID 167950180

IUPAC3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(CC2CCC(C(F)(F)F)CC2)c(=O)c1CCC#N
InChIInChI=1S/C18H26F3N3O/c1-17(2,3)15-14(5-4-10-22)16(25)24(23-15)11-12-6-8-13(9-7-12)18(19,20)21/h12-13,23H,4-9,11H2,1-3H3
InChIKeyIAVRDKLJJXMBFX-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.30
Rot. Bonds4

About 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile

3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile (PubChem CID 167950180) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile
PubChem CID167950180
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Name3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(CC2CCC(C(F)(F)F)CC2)c(=O)c1CCC#N
InChIInChI=1S/C18H26F3N3O/c1-17(2,3)15-14(5-4-10-22)16(25)24(23-15)11-12-6-8-13(9-7-12)18(19,20)21/h12-13,23H,4-9,11H2,1-3H3
InChIKeyIAVRDKLJJXMBFX-UHFFFAOYSA-N
XLogP4.30
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile (CID 167950180) is 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile is CC(C)(C)c1[nH]n(CC2CCC(C(F)(F)F)CC2)c(=O)c1CCC#N.
What is the InChIKey of 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile?
The InChIKey is IAVRDKLJJXMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-17(2,3)15-14(5-4-10-22)16(25)24(23-15)11-12-6-8-13(9-7-12)18(19,20)21/h12-13,23H,4-9,11H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile?
3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile has a molecular weight of 357.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1H-pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 167950180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).