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

C25H26F3N3O2 — CID 10434245

IUPAC2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
SMILESCC(C)Cc1nn(CC(F)(F)F)c(OCCO)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H26F3N3O2/c1-17(2)13-23-22(24(33-12-11-32)31(30-23)16-25(26,27)28)14-18-7-9-19(10-8-18)21-6-4-3-5-20(21)15-29/h3-10,17,32H,11-14,16H2,1-2H3
InChIKeyNRWCTGSBJFYVOZ-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.14
Rot. Bonds9

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

2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile (PubChem CID 10434245) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
PubChem CID10434245
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
SMILESCC(C)Cc1nn(CC(F)(F)F)c(OCCO)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H26F3N3O2/c1-17(2)13-23-22(24(33-12-11-32)31(30-23)16-25(26,27)28)14-18-7-9-19(10-8-18)21-6-4-3-5-20(21)15-29/h3-10,17,32H,11-14,16H2,1-2H3
InChIKeyNRWCTGSBJFYVOZ-UHFFFAOYSA-N
XLogP5.14
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
CID 10455208
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2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 136614714
CID 88997482
CID 88997482
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
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
3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
CID 151442059
5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10789306
2-[4-[(3-ethylquinoxalin-2-yl)methyl]phenyl]benzonitrile
CID 139631641
2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile (CID 10434245) is 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile is CC(C)Cc1nn(CC(F)(F)F)c(OCCO)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
The InChIKey is NRWCTGSBJFYVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-17(2)13-23-22(24(33-12-11-32)31(30-23)16-25(26,27)28)14-18-7-9-19(10-8-18)21-6-4-3-5-20(21)15-29/h3-10,17,32H,11-14,16H2,1-2H3.
What are the key properties of 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile?
2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile has a molecular weight of 457.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 10434245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).