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

C17H22F3N5O — CID 127788025

IUPAC3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine
SMILESCc1ccnc(CN2CCOCC2c2c(C)nn(CC(F)(F)F)c2C)n1
InChIInChI=1S/C17H22F3N5O/c1-11-4-5-21-15(22-11)8-24-6-7-26-9-14(24)16-12(2)23-25(13(16)3)10-17(18,19)20/h4-5,14H,6-10H2,1-3H3
InChIKeyIXRVFTOWXKNCQZ-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.73
Rot. Bonds4

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

3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine (PubChem CID 127788025) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine
PubChem CID127788025
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine
SMILESCc1ccnc(CN2CCOCC2c2c(C)nn(CC(F)(F)F)c2C)n1
InChIInChI=1S/C17H22F3N5O/c1-11-4-5-21-15(22-11)8-24-6-7-26-9-14(24)16-12(2)23-25(13(16)3)10-17(18,19)20/h4-5,14H,6-10H2,1-3H3
InChIKeyIXRVFTOWXKNCQZ-UHFFFAOYSA-N
XLogP2.73
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine?
The IUPAC name of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine (CID 127788025) is 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine?
The canonical SMILES for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine is Cc1ccnc(CN2CCOCC2c2c(C)nn(CC(F)(F)F)c2C)n1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine?
The InChIKey is IXRVFTOWXKNCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-11-4-5-21-15(22-11)8-24-6-7-26-9-14(24)16-12(2)23-25(13(16)3)10-17(18,19)20/h4-5,14H,6-10H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine?
3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine has a molecular weight of 369.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-[(4-methylpyrimidin-2-yl)methyl]morpholine is sourced from PubChem (CID 127788025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).