5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C19H16ClF2N3O — CID 178201930

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CC(c3ccc(F)cc3)NN2C=CN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClF2N3O/c20-16-9-15(22)6-3-13(16)11-24-7-8-25-18(19(24)26)10-17(23-25)12-1-4-14(21)5-2-12/h1-9,17-18,23H,10-11H2
InChIKeyXIHRXIQJEXVOHJ-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.75
Rot. Bonds3

About 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 178201930) has the molecular formula C19H16ClF2N3O and a molecular weight of 375.81 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID178201930
Molecular FormulaC19H16ClF2N3O
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CC(c3ccc(F)cc3)NN2C=CN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClF2N3O/c20-16-9-15(22)6-3-13(16)11-24-7-8-25-18(19(24)26)10-17(23-25)12-1-4-14(21)5-2-12/h1-9,17-18,23H,10-11H2
InChIKeyXIHRXIQJEXVOHJ-UHFFFAOYSA-N
XLogP3.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
2-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526184
2-(4-fluorophenyl)-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526534
2-(4-fluorophenyl)-5-[[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590816
N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
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2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
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2-(4-ethylphenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526492
5-[(2,4-dimethylphenyl)methyl]-2-(2-methoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998806
2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526476
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526415
2-(4-ethoxyphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526458
2-(3-chloro-4-ethoxyphenyl)-5-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156592772

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 178201930) is 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is O=C1C2CC(c3ccc(F)cc3)NN2C=CN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XIHRXIQJEXVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O/c20-16-9-15(22)6-3-13(16)11-24-7-8-25-18(19(24)26)10-17(23-25)12-1-4-14(21)5-2-12/h1-9,17-18,23H,10-11H2.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 375.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 178201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).