1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone

C15H13F3N2O2 — CID 59351123

IUPAC1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIInChI=1S/C15H13F3N2O2/c1-9(21)10-2-4-11(5-3-10)20-13-6-7-22-8-12(13)14(19-20)15(16,17)18/h2-5H,6-8H2,1H3
InChIKeyPJSGGMZVZDDENK-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.17
Rot. Bonds2

About 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone

1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone (PubChem CID 59351123) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone
PubChem CID59351123
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIInChI=1S/C15H13F3N2O2/c1-9(21)10-2-4-11(5-3-10)20-13-6-7-22-8-12(13)14(19-20)15(16,17)18/h2-5H,6-8H2,1H3
InChIKeyPJSGGMZVZDDENK-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone (CID 59351123) is 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone?
The InChIKey is PJSGGMZVZDDENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-9(21)10-2-4-11(5-3-10)20-13-6-7-22-8-12(13)14(19-20)15(16,17)18/h2-5H,6-8H2,1H3.
What are the key properties of 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone?
1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone has a molecular weight of 310.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 59351123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).