(3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one

C22H22F3N3O — CID 175664697

IUPAC(3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C1N2[C@H](c3cc(F)cc(F)c3)CCN2CC12CCN(c1ccc(F)cc1)CC2
InChIInChI=1S/C22H22F3N3O/c23-16-1-3-19(4-2-16)26-9-6-22(7-10-26)14-27-8-5-20(28(27)21(22)29)15-11-17(24)13-18(25)12-15/h1-4,11-13,20H,5-10,14H2/t20-/m0/s1
InChIKeySIRDYQZMAZNJLU-FQEVSTJZSA-N
MW401.43 g/mol
LogP3.89
Rot. Bonds2

About (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one

(3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (PubChem CID 175664697) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one.

Molecular Properties

Compound Name(3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
PubChem CID175664697
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name(3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C1N2[C@H](c3cc(F)cc(F)c3)CCN2CC12CCN(c1ccc(F)cc1)CC2
InChIInChI=1S/C22H22F3N3O/c23-16-1-3-19(4-2-16)26-9-6-22(7-10-26)14-27-8-5-20(28(27)21(22)29)15-11-17(24)13-18(25)12-15/h1-4,11-13,20H,5-10,14H2/t20-/m0/s1
InChIKeySIRDYQZMAZNJLU-FQEVSTJZSA-N
XLogP3.89
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The IUPAC name of (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (CID 175664697) is (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one.
What is the SMILES notation for (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The canonical SMILES for (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is O=C1N2[C@H](c3cc(F)cc(F)c3)CCN2CC12CCN(c1ccc(F)cc1)CC2.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The InChIKey is SIRDYQZMAZNJLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22F3N3O/c23-16-1-3-19(4-2-16)26-9-6-22(7-10-26)14-27-8-5-20(28(27)21(22)29)15-11-17(24)13-18(25)12-15/h1-4,11-13,20H,5-10,14H2/t20-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
(3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one has a molecular weight of 401.43 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-difluorophenyl)-1'-(4-fluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is sourced from PubChem (CID 175664697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).