(3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide

C13H17N7O2 — CID 172675542

IUPAC(3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide
SMILESCC(=O)N1CCn2nc(NC(=O)[C@H]3CCN(C#N)C3)nc2C1
InChIInChI=1S/C13H17N7O2/c1-9(21)19-4-5-20-11(7-19)15-13(17-20)16-12(22)10-2-3-18(6-10)8-14/h10H,2-7H2,1H3,(H,16,17,22)/t10-/m0/s1
InChIKeyHVQNUDXXFIAAKQ-JTQLQIEISA-N
MW303.33 g/mol
LogP-0.62
Rot. Bonds2

About (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide

(3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide (PubChem CID 172675542) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide
PubChem CID172675542
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name(3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide
SMILESCC(=O)N1CCn2nc(NC(=O)[C@H]3CCN(C#N)C3)nc2C1
InChIInChI=1S/C13H17N7O2/c1-9(21)19-4-5-20-11(7-19)15-13(17-20)16-12(22)10-2-3-18(6-10)8-14/h10H,2-7H2,1H3,(H,16,17,22)/t10-/m0/s1
InChIKeyHVQNUDXXFIAAKQ-JTQLQIEISA-N
XLogP-0.62
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(5-Methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
CID 46986374
1-(1-Ethyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
CID 46986458
N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-(1-isopropyl-5-oxopyrrolidin-3-yl)urea
CID 46988147
1-(1-Methyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
CID 46995709
1-(1,5-Dimethyl-1,2,4-triazol-3-yl)-3-(1-methyl-5-oxopyrrolidin-3-yl)urea
CID 46998153
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpyrrolidin-2-one
CID 11952575
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one
CID 11952625
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-(trifluoromethyl)pyrrolidin-2-one
CID 11952630
(3-methylpyrrolidin-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64575599
pyrrolidin-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64577507
(4-methylpyrrolidin-3-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64577698
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-2-one
CID 78998683

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide (CID 172675542) is (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide is CC(=O)N1CCn2nc(NC(=O)[C@H]3CCN(C#N)C3)nc2C1.
What is the InChIKey of (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide?
The InChIKey is HVQNUDXXFIAAKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N7O2/c1-9(21)19-4-5-20-11(7-19)15-13(17-20)16-12(22)10-2-3-18(6-10)8-14/h10H,2-7H2,1H3,(H,16,17,22)/t10-/m0/s1.
What are the key properties of (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide?
(3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide has a molecular weight of 303.33 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide is sourced from PubChem (CID 172675542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).