3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C21H25N3O2S — CID 74590002

IUPAC3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1cccc(C2NNC3CCN(Cc4cc(C#CCO)cs4)CC32)c1
InChIInChI=1S/C21H25N3O2S/c1-26-17-6-2-5-16(11-17)21-19-13-24(8-7-20(19)22-23-21)12-18-10-15(14-27-18)4-3-9-25/h2,5-6,10-11,14,19-23,25H,7-9,12-13H2,1H3
InChIKeyYBTYORMXIOSJNJ-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.14
Rot. Bonds4

About 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 74590002) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID74590002
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCOc1cccc(C2NNC3CCN(Cc4cc(C#CCO)cs4)CC32)c1
InChIInChI=1S/C21H25N3O2S/c1-26-17-6-2-5-16(11-17)21-19-13-24(8-7-20(19)22-23-21)12-18-10-15(14-27-18)4-3-9-25/h2,5-6,10-11,14,19-23,25H,7-9,12-13H2,1H3
InChIKeyYBTYORMXIOSJNJ-UHFFFAOYSA-N
XLogP2.14
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-[5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131933909
3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 85480031
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
(4-fluorophenyl)-[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 75259205
1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-ol
CID 28685301
N-[1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-phenylpropanamide
CID 131917297
ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 107877674
1-[[5-[[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidine
CID 99933692
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134696202
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 79943133
(3S)-1-ethyl-3-(3-methoxyphenyl)piperidine
CID 22856997

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 74590002) is 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is COc1cccc(C2NNC3CCN(Cc4cc(C#CCO)cs4)CC32)c1.
What is the InChIKey of 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is YBTYORMXIOSJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-17-6-2-5-16(11-17)21-19-13-24(8-7-20(19)22-23-21)12-18-10-15(14-27-18)4-3-9-25/h2,5-6,10-11,14,19-23,25H,7-9,12-13H2,1H3.
What are the key properties of 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 383.52 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 74590002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).