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

C16H24F3N3O2 — CID 75475497

IUPAC1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)CC(C)C
InChIInChI=1S/C16H24F3N3O2/c1-10(2)7-14(23)21-5-6-24-8-13(21)15-11(3)20-22(12(15)4)9-16(17,18)19/h10,13H,5-9H2,1-4H3
InChIKeySOMQUBGKRXMFII-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.01
Rot. Bonds4

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

1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one (PubChem CID 75475497) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one
PubChem CID75475497
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)CC(C)C
InChIInChI=1S/C16H24F3N3O2/c1-10(2)7-14(23)21-5-6-24-8-13(21)15-11(3)20-22(12(15)4)9-16(17,18)19/h10,13H,5-9H2,1-4H3
InChIKeySOMQUBGKRXMFII-UHFFFAOYSA-N
XLogP3.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one (CID 75475497) is 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one is Cc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)CC(C)C.
What is the InChIKey of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one?
The InChIKey is SOMQUBGKRXMFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-10(2)7-14(23)21-5-6-24-8-13(21)15-11(3)20-22(12(15)4)9-16(17,18)19/h10,13H,5-9H2,1-4H3.
What are the key properties of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one?
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one has a molecular weight of 347.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 75475497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).