1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one

C21H17FN4O — CID 170327905

IUPAC1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C21H17FN4O/c1-2-3-19(27)25-12-13-26-18(14-25)20(15-8-10-23-11-9-15)21(24-26)16-4-6-17(22)7-5-16/h4-11H,12-14H2,1H3
InChIKeyICJZXKYVRQEXON-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.12
Rot. Bonds2

About 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one

1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one (PubChem CID 170327905) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
PubChem CID170327905
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C21H17FN4O/c1-2-3-19(27)25-12-13-26-18(14-25)20(15-8-10-23-11-9-15)21(24-26)16-4-6-17(22)7-5-16/h4-11H,12-14H2,1H3
InChIKeyICJZXKYVRQEXON-UHFFFAOYSA-N
XLogP3.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one
CID 170327404
(4-fluorophenyl)-[2-(4-fluorophenyl)-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 167130400
1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327407
1-[3-(2-amino-4-pyridinyl)-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanethione
CID 167130627
3-(dimethylamino)-1-[2-(4-fluorophenyl)-3-[2-(trideuteriomethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 172687958
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
N-[4-[2-(4-fluorophenyl)-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 170327423
N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-2-cyclopropylacetamide
CID 167130311
tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327843
1-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 166068445
(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327848

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one (CID 170327905) is 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one is CC#CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one?
The InChIKey is ICJZXKYVRQEXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-2-3-19(27)25-12-13-26-18(14-25)20(15-8-10-23-11-9-15)21(24-26)16-4-6-17(22)7-5-16/h4-11H,12-14H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one?
1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one has a molecular weight of 360.39 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one is sourced from PubChem (CID 170327905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).