methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate

C18H21F2N3O3 — CID 175664694

IUPACmethyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C18H21F2N3O3/c1-26-17(25)21-6-3-18(4-7-21)11-22-5-2-15(23(22)16(18)24)12-8-13(19)10-14(20)9-12/h8-10,15H,2-7,11H2,1H3/t15-/m0/s1
InChIKeyADHOKSYPMDOLFI-HNNXBMFYSA-N
MW365.38 g/mol
LogP2.32
Rot. Bonds1

About methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate

methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate (PubChem CID 175664694) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate
PubChem CID175664694
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Namemethyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C18H21F2N3O3/c1-26-17(25)21-6-3-18(4-7-21)11-22-5-2-15(23(22)16(18)24)12-8-13(19)10-14(20)9-12/h8-10,15H,2-7,11H2,1H3/t15-/m0/s1
InChIKeyADHOKSYPMDOLFI-HNNXBMFYSA-N
XLogP2.32
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

US20240425524, Example 4.3
CID 175664668
US20240425524, Example 4.9
CID 175664674
US20240425524, Example 4.10
CID 175664675
US20240425524, Example 4.11
CID 175664676
US20240425524, Example 4.12
CID 175664677
US20240425524, Example 4.18
CID 175664682
US20240425524, Example 4.21
CID 175664685
US20240425524, Example 4.22
CID 175664686
US20240425524, Example 4.24
CID 175664688
US20240425524, Example 4.25
CID 175664689
US20240425524, Example 4.26
CID 175664690
US20240425524, Example 4.29
CID 175664693

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate (CID 175664694) is methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate?
The InChIKey is ADHOKSYPMDOLFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-26-17(25)21-6-3-18(4-7-21)11-22-5-2-15(23(22)16(18)24)12-8-13(19)10-14(20)9-12/h8-10,15H,2-7,11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate?
methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,5-difluorophenyl)-5-oxospiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 175664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).