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

C16H21N7O2 — CID 131683615

IUPAC1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C16H21N7O2/c1-11(24)23-13(8-22-10-17-9-19-22)6-12-7-21(5-3-15(12)23)16(25)14-2-4-18-20-14/h2,4,9-10,12-13,15H,3,5-8H2,1H3,(H,18,20)/t12-,13+,15+/m1/s1
InChIKeyFTNKPGRYYFNPEH-IPYPFGDCSA-N
MW343.39 g/mol
LogP0.15
Rot. Bonds3

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

1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 131683615) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID131683615
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21
InChIInChI=1S/C16H21N7O2/c1-11(24)23-13(8-22-10-17-9-19-22)6-12-7-21(5-3-15(12)23)16(25)14-2-4-18-20-14/h2,4,9-10,12-13,15H,3,5-8H2,1H3,(H,18,20)/t12-,13+,15+/m1/s1
InChIKeyFTNKPGRYYFNPEH-IPYPFGDCSA-N
XLogP0.15
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-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)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 131683615) is 1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-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)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-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)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is FTNKPGRYYFNPEH-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-11(24)23-13(8-22-10-17-9-19-22)6-12-7-21(5-3-15(12)23)16(25)14-2-4-18-20-14/h2,4,9-10,12-13,15H,3,5-8H2,1H3,(H,18,20)/t12-,13+,15+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(1H-pyrazole-5-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 131683615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).