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

C24H25F2N3O2 — CID 175664668

IUPAC(3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)cc1
InChIInChI=1S/C24H25F2N3O2/c1-16-2-4-17(5-3-16)22(30)27-10-7-24(8-11-27)15-28-9-6-21(29(28)23(24)31)18-12-19(25)14-20(26)13-18/h2-5,12-14,21H,6-11,15H2,1H3/t21-/m0/s1
InChIKeyVOWIKLUNTKXXTN-NRFANRHFSA-N
MW425.48 g/mol
LogP3.70
Rot. Bonds2

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

(3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (PubChem CID 175664668) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)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-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
PubChem CID175664668
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name(3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)CN2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)cc1
InChIInChI=1S/C24H25F2N3O2/c1-16-2-4-17(5-3-16)22(30)27-10-7-24(8-11-27)15-28-9-6-21(29(28)23(24)31)18-12-19(25)14-20(26)13-18/h2-5,12-14,21H,6-11,15H2,1H3/t21-/m0/s1
InChIKeyVOWIKLUNTKXXTN-NRFANRHFSA-N
XLogP3.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)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-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (CID 175664668) is (3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)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-methylbenzoyl)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-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is Cc1ccc(C(=O)N2CCC3(CC2)CN2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)cc1.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The InChIKey is VOWIKLUNTKXXTN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-16-2-4-17(5-3-16)22(30)27-10-7-24(8-11-27)15-28-9-6-21(29(28)23(24)31)18-12-19(25)14-20(26)13-18/h2-5,12-14,21H,6-11,15H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
(3S)-3-(3,5-difluorophenyl)-1'-(4-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one has a molecular weight of 425.48 g/mol, XLogP of 3.70, 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-methylbenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is sourced from PubChem (CID 175664668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).