4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one

C17H18F3N3O2 — CID 72703434

IUPAC4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCn2nc(OCc3ccccc3)cc2C1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)7-6-16(24)22-8-9-23-14(11-22)10-15(21-23)25-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2
InChIKeySGMWMBFVYXPUGG-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.15
Rot. Bonds5

About 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one

4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one (PubChem CID 72703434) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one
PubChem CID72703434
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCn2nc(OCc3ccccc3)cc2C1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)7-6-16(24)22-8-9-23-14(11-22)10-15(21-23)25-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2
InChIKeySGMWMBFVYXPUGG-UHFFFAOYSA-N
XLogP3.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one (CID 72703434) is 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one is O=C(CCC(F)(F)F)N1CCn2nc(OCc3ccccc3)cc2C1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one?
The InChIKey is SGMWMBFVYXPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)7-6-16(24)22-8-9-23-14(11-22)10-15(21-23)25-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2.
What are the key properties of 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one?
4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one has a molecular weight of 353.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)butan-1-one is sourced from PubChem (CID 72703434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).