1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone

C18H27N3O2S — CID 75258722

IUPAC1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCC2NNC(c3ccccc3OC)C2C1
InChIInChI=1S/C18H27N3O2S/c1-3-10-24-12-17(22)21-9-8-15-14(11-21)18(20-19-15)13-6-4-5-7-16(13)23-2/h4-7,14-15,18-20H,3,8-12H2,1-2H3
InChIKeyXFWGCZMQPSWFPK-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.20
Rot. Bonds6

About 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone

1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone (PubChem CID 75258722) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone
PubChem CID75258722
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCC2NNC(c3ccccc3OC)C2C1
InChIInChI=1S/C18H27N3O2S/c1-3-10-24-12-17(22)21-9-8-15-14(11-21)18(20-19-15)13-6-4-5-7-16(13)23-2/h4-7,14-15,18-20H,3,8-12H2,1-2H3
InChIKeyXFWGCZMQPSWFPK-UHFFFAOYSA-N
XLogP2.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-3-pyridin-2-ylpropan-1-one
CID 75259178
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-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
CID 74503085
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110479648
N-(3-ethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carboxamide
CID 23763777
methyl (1R,5S)-6-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 56884534
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]pentan-1-one
CID 110293138
1-[3-(1,2-oxazol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
CID 85481386
(4-fluorophenyl)-[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 75259205
(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 84588633
1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
(3,5-dimethyl-1-propylpyrazol-4-yl)-[(3R)-3-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 97099034

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone?
The IUPAC name of 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone (CID 75258722) is 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone?
The canonical SMILES for 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone is CCCSCC(=O)N1CCC2NNC(c3ccccc3OC)C2C1.
What is the InChIKey of 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone?
The InChIKey is XFWGCZMQPSWFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-10-24-12-17(22)21-9-8-15-14(11-21)18(20-19-15)13-6-4-5-7-16(13)23-2/h4-7,14-15,18-20H,3,8-12H2,1-2H3.
What are the key properties of 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone?
1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone has a molecular weight of 349.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-propylsulfanylethanone is sourced from PubChem (CID 75258722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).