(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone

C17H14F5N3O2 — CID 24952670

IUPAC(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CC(F)(F)C1
InChIInChI=1S/C17H14F5N3O2/c18-16(19)8-24(9-16)15(26)10-1-3-11(4-2-10)25-13-7-27-6-5-12(13)14(23-25)17(20,21)22/h1-4H,5-9H2
InChIKeyWSPBIPGPYAHMPX-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.05
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone

(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone (PubChem CID 24952670) has the molecular formula C17H14F5N3O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
PubChem CID24952670
Molecular FormulaC17H14F5N3O2
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CC(F)(F)C1
InChIInChI=1S/C17H14F5N3O2/c18-16(19)8-24(9-16)15(26)10-1-3-11(4-2-10)25-13-7-27-6-5-12(13)14(23-25)17(20,21)22/h1-4H,5-9H2
InChIKeyWSPBIPGPYAHMPX-UHFFFAOYSA-N
XLogP3.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 24951942
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CID 1316629
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CID 24783140
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CID 24951947
CID 24951947
CID 134563870
CID 134563870
CID 162572374
CID 162572374
CID 50832731
CID 50832731
CID 52941909
CID 52941909
CID 50832744
CID 50832744
CID 24826181
CID 24826181
CID 24952306
CID 24952306

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone (CID 24952670) is (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone is O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
The InChIKey is WSPBIPGPYAHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2/c18-16(19)8-24(9-16)15(26)10-1-3-11(4-2-10)25-13-7-27-6-5-12(13)14(23-25)17(20,21)22/h1-4H,5-9H2.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone?
(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone has a molecular weight of 387.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 24952670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).