1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one

C9H9F3N2O2 — CID 90162707

IUPAC1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)(F)F)c2c1COC2
InChIInChI=1S/C9H9F3N2O2/c1-5(15)2-14-7-4-16-3-6(7)8(13-14)9(10,11)12/h2-4H2,1H3
InChIKeyPXEMCHKYSASSJK-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.52
Rot. Bonds2

About 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one

1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one (PubChem CID 90162707) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one
PubChem CID90162707
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1nc(C(F)(F)F)c2c1COC2
InChIInChI=1S/C9H9F3N2O2/c1-5(15)2-14-7-4-16-3-6(7)8(13-14)9(10,11)12/h2-4H2,1H3
InChIKeyPXEMCHKYSASSJK-UHFFFAOYSA-N
XLogP1.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one (CID 90162707) is 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one is CC(=O)Cn1nc(C(F)(F)F)c2c1COC2.
What is the InChIKey of 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?
The InChIKey is PXEMCHKYSASSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5(15)2-14-7-4-16-3-6(7)8(13-14)9(10,11)12/h2-4H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?
1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one has a molecular weight of 234.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 90162707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).