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

C16H18F3N5O — CID 167802772

IUPAC3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(Cc2cnc(C(F)(F)F)nc2)c(=O)c1CCC#N
InChIInChI=1S/C16H18F3N5O/c1-15(2,3)12-11(5-4-6-20)13(25)24(23-12)9-10-7-21-14(22-8-10)16(17,18)19/h7-8,23H,4-5,9H2,1-3H3
InChIKeyHLFCQFVFBCNQQD-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.79
Rot. Bonds4

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

3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile (PubChem CID 167802772) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile
PubChem CID167802772
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(Cc2cnc(C(F)(F)F)nc2)c(=O)c1CCC#N
InChIInChI=1S/C16H18F3N5O/c1-15(2,3)12-11(5-4-6-20)13(25)24(23-12)9-10-7-21-14(22-8-10)16(17,18)19/h7-8,23H,4-5,9H2,1-3H3
InChIKeyHLFCQFVFBCNQQD-UHFFFAOYSA-N
XLogP2.79
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile (CID 167802772) is 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile is CC(C)(C)c1[nH]n(Cc2cnc(C(F)(F)F)nc2)c(=O)c1CCC#N.
What is the InChIKey of 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile?
The InChIKey is HLFCQFVFBCNQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-15(2,3)12-11(5-4-6-20)13(25)24(23-12)9-10-7-21-14(22-8-10)16(17,18)19/h7-8,23H,4-5,9H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile?
3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile has a molecular weight of 353.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-3-oxo-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1H-pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 167802772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).