3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one

C18H25N3OS — CID 85481773

IUPAC3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC2NNC(CSc3ccccc3)C2C1
InChIInChI=1S/C18H25N3OS/c1-13(2)10-18(22)21-9-8-16-15(11-21)17(20-19-16)12-23-14-6-4-3-5-7-14/h3-7,10,15-17,19-20H,8-9,11-12H2,1-2H3
InChIKeyZBQLDDDMBUGJIV-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.44
Rot. Bonds4

About 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one

3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one (PubChem CID 85481773) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
PubChem CID85481773
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC2NNC(CSc3ccccc3)C2C1
InChIInChI=1S/C18H25N3OS/c1-13(2)10-18(22)21-9-8-16-15(11-21)17(20-19-16)12-23-14-6-4-3-5-7-14/h3-7,10,15-17,19-20H,8-9,11-12H2,1-2H3
InChIKeyZBQLDDDMBUGJIV-UHFFFAOYSA-N
XLogP2.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

morpholin-4-yl-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 85481208
N-[3-methyl-1-oxo-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]acetamide
CID 74574739
1-[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylsulfanylethanone
CID 74559067
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
CID 74503085
N-(4-hydroxycyclohexyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 111470923
(2-methylpyrazol-3-yl)-[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 85480519
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 134068513
1-[2-oxo-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]pyridin-2-one
CID 71993940
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one (CID 85481773) is 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC2NNC(CSc3ccccc3)C2C1.
What is the InChIKey of 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one?
The InChIKey is ZBQLDDDMBUGJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-13(2)10-18(22)21-9-8-16-15(11-21)17(20-19-16)12-23-14-6-4-3-5-7-14/h3-7,10,15-17,19-20H,8-9,11-12H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one?
3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one has a molecular weight of 331.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(phenylsulfanylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one is sourced from PubChem (CID 85481773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).