2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

C21H18F3N3O — CID 161097085

IUPAC2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESO=C(Cc1cccc(C(F)F)c1)N1CCn2ncc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H18F3N3O/c22-17-6-4-15(5-7-17)18-12-25-27-9-8-26(13-19(18)27)20(28)11-14-2-1-3-16(10-14)21(23)24/h1-7,10,12,21H,8-9,11,13H2
InChIKeyUHXXQJYVEYRELU-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.21
Rot. Bonds4

About 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 161097085) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID161097085
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESO=C(Cc1cccc(C(F)F)c1)N1CCn2ncc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H18F3N3O/c22-17-6-4-15(5-7-17)18-12-25-27-9-8-26(13-19(18)27)20(28)11-14-2-1-3-16(10-14)21(23)24/h1-7,10,12,21H,8-9,11,13H2
InChIKeyUHXXQJYVEYRELU-UHFFFAOYSA-N
XLogP4.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]ethanone
CID 149094310
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484269
1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone
CID 158597728
4-[2-(3-fluorophenyl)acetyl]-1-methylpiperazin-2-one
CID 110708115
4-[2-(4-fluorophenyl)acetyl]-1-propan-2-ylpiperazin-2-one
CID 110708991
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 55657332
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
2-(4-fluorophenyl)-1-(3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethanone
CID 110872772

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (CID 161097085) is 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is O=C(Cc1cccc(C(F)F)c1)N1CCn2ncc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is UHXXQJYVEYRELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-17-6-4-15(5-7-17)18-12-25-27-9-8-26(13-19(18)27)20(28)11-14-2-1-3-16(10-14)21(23)24/h1-7,10,12,21H,8-9,11,13H2.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 385.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 161097085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).