1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

C18H24N4OS — CID 98777374

IUPAC1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C18H24N4OS/c1-20-15(13-22-7-3-6-19-22)10-14-12-21(8-5-17(14)20)18(23)11-16-4-2-9-24-16/h2-4,6-7,9,14-15,17H,5,8,10-13H2,1H3/t14-,15+,17+/m1/s1
InChIKeyZRNCWOMUHMKKKS-VYDXJSESSA-N
MW344.48 g/mol
LogP2.11
Rot. Bonds4

About 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 98777374) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID98777374
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C18H24N4OS/c1-20-15(13-22-7-3-6-19-22)10-14-12-21(8-5-17(14)20)18(23)11-16-4-2-9-24-16/h2-4,6-7,9,14-15,17H,5,8,10-13H2,1H3/t14-,15+,17+/m1/s1
InChIKeyZRNCWOMUHMKKKS-VYDXJSESSA-N
XLogP2.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022510
(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022511
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-pyrazol-1-ylpropanamide
CID 45811751
3-pyrazol-1-yl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 45815352
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-pyrazol-1-ylpropanamide
CID 45818631
N-(1-pyrazol-1-ylpropan-2-yl)-2-thiophen-2-ylacetamide
CID 45818981
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-pyrazol-1-ylacetamide
CID 53499394
1-[3-(4-Methylpyrazol-1-yl)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 53566949
1-[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 53579354
(2,5-Dimethylthiophen-3-yl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53593886
[2-(Pyrazol-1-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 53601565
1-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 53618863

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 98777374) is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is CN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is ZRNCWOMUHMKKKS-VYDXJSESSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-20-15(13-22-7-3-6-19-22)10-14-12-21(8-5-17(14)20)18(23)11-16-4-2-9-24-16/h2-4,6-7,9,14-15,17H,5,8,10-13H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 344.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 98777374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).