2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile

C24H24F3N3O — CID 10455208

IUPAC2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(COC)nn1CC(F)(F)F
InChIInChI=1S/C24H24F3N3O/c1-3-6-23-21(22(15-31-2)29-30(23)16-24(25,26)27)13-17-9-11-18(12-10-17)20-8-5-4-7-19(20)14-28/h4-5,7-12H,3,6,13,15-16H2,1-2H3
InChIKeyVYXNQCYVXVLGQL-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.67
Rot. Bonds8

About 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile

2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile (PubChem CID 10455208) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
PubChem CID10455208
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(COC)nn1CC(F)(F)F
InChIInChI=1S/C24H24F3N3O/c1-3-6-23-21(22(15-31-2)29-30(23)16-24(25,26)27)13-17-9-11-18(12-10-17)20-8-5-4-7-19(20)14-28/h4-5,7-12H,3,6,13,15-16H2,1-2H3
InChIKeyVYXNQCYVXVLGQL-UHFFFAOYSA-N
XLogP5.67
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10408172
2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
CID 10434245
2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67008714
2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
CID 10383445
2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
CID 88997482
CID 88997482
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
CID 139638304
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 59469496
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[[2-methyl-5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile (CID 10455208) is 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(COC)nn1CC(F)(F)F.
What is the InChIKey of 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
The InChIKey is VYXNQCYVXVLGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-3-6-23-21(22(15-31-2)29-30(23)16-24(25,26)27)13-17-9-11-18(12-10-17)20-8-5-4-7-19(20)14-28/h4-5,7-12H,3,6,13,15-16H2,1-2H3.
What are the key properties of 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile has a molecular weight of 427.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 10455208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).