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

C19H20F4N4O — CID 75475552

IUPAC4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C19H20F4N4O/c1-12-18(13(2)27(25-12)11-19(21,22)23)17-10-28-6-5-26(17)9-15-4-3-14(8-24)7-16(15)20/h3-4,7,17H,5-6,9-11H2,1-2H3
InChIKeyFMELMANKPOMQLA-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.65
Rot. Bonds4

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

4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile (PubChem CID 75475552) has the molecular formula C19H20F4N4O and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
PubChem CID75475552
Molecular FormulaC19H20F4N4O
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C19H20F4N4O/c1-12-18(13(2)27(25-12)11-19(21,22)23)17-10-28-6-5-26(17)9-15-4-3-14(8-24)7-16(15)20/h3-4,7,17H,5-6,9-11H2,1-2H3
InChIKeyFMELMANKPOMQLA-UHFFFAOYSA-N
XLogP3.65
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-fluorobenzonitrile?
The IUPAC name of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile (CID 75475552) is 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile is Cc1nn(CC(F)(F)F)c(C)c1C1COCCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is FMELMANKPOMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O/c1-12-18(13(2)27(25-12)11-19(21,22)23)17-10-28-6-5-26(17)9-15-4-3-14(8-24)7-16(15)20/h3-4,7,17H,5-6,9-11H2,1-2H3.
What are the key properties of 4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile?
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 396.39 g/mol, XLogP of 3.65, 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]-3-fluorobenzonitrile is sourced from PubChem (CID 75475552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).