4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile

C19H21F3N4O — CID 75475548

IUPAC4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1Cc1ccc(C#N)cc1
InChIInChI=1S/C19H21F3N4O/c1-13-18(14(2)26(24-13)12-19(20,21)22)17-11-27-8-7-25(17)10-16-5-3-15(9-23)4-6-16/h3-6,17H,7-8,10-12H2,1-2H3
InChIKeyDGVIKXJATUELEU-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.51
Rot. Bonds4

About 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile

4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile (PubChem CID 75475548) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile
PubChem CID75475548
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1Cc1ccc(C#N)cc1
InChIInChI=1S/C19H21F3N4O/c1-13-18(14(2)26(24-13)12-19(20,21)22)17-11-27-8-7-25(17)10-16-5-3-15(9-23)4-6-16/h3-6,17H,7-8,10-12H2,1-2H3
InChIKeyDGVIKXJATUELEU-UHFFFAOYSA-N
XLogP3.51
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile (CID 75475548) is 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile is Cc1nn(CC(F)(F)F)c(C)c1C1COCCN1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile?
The InChIKey is DGVIKXJATUELEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-13-18(14(2)26(24-13)12-19(20,21)22)17-11-27-8-7-25(17)10-16-5-3-15(9-23)4-6-16/h3-6,17H,7-8,10-12H2,1-2H3.
What are the key properties of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile?
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile has a molecular weight of 378.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 75475548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).