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

C17H23N5OS — CID 97460228

IUPAC1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1
InChIInChI=1S/C17H23N5OS/c1-2-16(23)20-8-4-15-13(11-20)10-14(12-21-7-3-5-19-21)22(15)17-18-6-9-24-17/h3,5-7,9,13-15H,2,4,8,10-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyBTOSKKGPWNFFRD-ILXRZTDVSA-N
MW345.47 g/mol
LogP2.25
Rot. Bonds4

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

1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 97460228) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID97460228
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1
InChIInChI=1S/C17H23N5OS/c1-2-16(23)20-8-4-15-13(11-20)10-14(12-21-7-3-5-19-21)22(15)17-18-6-9-24-17/h3,5-7,9,13-15H,2,4,8,10-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyBTOSKKGPWNFFRD-ILXRZTDVSA-N
XLogP2.25
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 127022335
3-(4-Methylpyrazol-1-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 56817549
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
CID 98777388
2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
CID 98777389
2-[[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole
CID 118739308
2-(1H-pyrazol-1-yl)-N-(1-(thiazol-2-yl)piperidin-4-yl)acetamide
CID 71810037
3-Pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 45802547
(3-Pyrazol-1-ylpiperidin-1-yl)-[1-(1,3-thiazol-2-yl)piperidin-3-yl]methanone
CID 53555444
(2S)-2-pyrazol-1-yl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 97133298
2-[(2S,3aR,7aS)-5-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 127022336
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 127022841
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 171693057

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one (CID 97460228) is 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2c2nccs2)C1.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is BTOSKKGPWNFFRD-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-2-16(23)20-8-4-15-13(11-20)10-14(12-21-7-3-5-19-21)22(15)17-18-6-9-24-17/h3,5-7,9,13-15H,2,4,8,10-12H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one?
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 97460228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).