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

C18H24N4OS — CID 97386877

IUPAC1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C18H24N4OS/c1-14(23)22-16(12-21-7-3-6-19-21)10-15-11-20(8-5-18(15)22)13-17-4-2-9-24-17/h2-4,6-7,9,15-16,18H,5,8,10-13H2,1H3/t15-,16+,18+/m1/s1
InChIKeyFJLQNGXLGXKNGR-RYRKJORJSA-N
MW344.48 g/mol
LogP2.46
Rot. Bonds4

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

1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97386877) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97386877
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C18H24N4OS/c1-14(23)22-16(12-21-7-3-6-19-21)10-15-11-20(8-5-18(15)22)13-17-4-2-9-24-17/h2-4,6-7,9,15-16,18H,5,8,10-13H2,1H3/t15-,16+,18+/m1/s1
InChIKeyFJLQNGXLGXKNGR-RYRKJORJSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386880
(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 98777368
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 131653973
1-[5-(oxolane-3-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 134689079
(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97460201
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 134689340
1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
CID 42277312
N-cyclopropyl-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 95338495
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 134036779
1-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 126466116
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97386877) is 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3cccs3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is FJLQNGXLGXKNGR-RYRKJORJSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14(23)22-16(12-21-7-3-6-19-21)10-15-11-20(8-5-18(15)22)13-17-4-2-9-24-17/h2-4,6-7,9,15-16,18H,5,8,10-13H2,1H3/t15-,16+,18+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.46, 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)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97386877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).