1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone

C15H20F3N3O2 — CID 1259308

IUPAC1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)N1CCOCC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)14-11-4-2-1-3-5-12(11)21(19-14)10-13(22)20-6-8-23-9-7-20/h1-10H2
InChIKeyLVFQSMBLMNROLA-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.03
Rot. Bonds2

About 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone

1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone (PubChem CID 1259308) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
PubChem CID1259308
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)N1CCOCC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)14-11-4-2-1-3-5-12(11)21(19-14)10-13(22)20-6-8-23-9-7-20/h1-10H2
InChIKeyLVFQSMBLMNROLA-UHFFFAOYSA-N
XLogP2.03
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone (CID 1259308) is 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone?
The InChIKey is LVFQSMBLMNROLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c16-15(17,18)14-11-4-2-1-3-5-12(11)21(19-14)10-13(22)20-6-8-23-9-7-20/h1-10H2.
What are the key properties of 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone?
1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone has a molecular weight of 331.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 1259308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).