1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one

C15H19N5O3 — CID 128985321

IUPAC1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)Cn2cccc(C)c2=O)C1
InChIInChI=1S/C15H19N5O3/c1-10-4-3-5-19(15(10)22)8-13(21)20-7-11(23-2)6-12(20)14-16-9-17-18-14/h3-5,9,11-12H,6-8H2,1-2H3,(H,16,17,18)/t11-,12+/m1/s1
InChIKeyZAWBRSHICMWMKO-NEPJUHHUSA-N
MW317.35 g/mol
LogP0.26
Rot. Bonds4

About 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one

1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one (PubChem CID 128985321) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
PubChem CID128985321
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)Cn2cccc(C)c2=O)C1
InChIInChI=1S/C15H19N5O3/c1-10-4-3-5-19(15(10)22)8-13(21)20-7-11(23-2)6-12(20)14-16-9-17-18-14/h3-5,9,11-12H,6-8H2,1-2H3,(H,16,17,18)/t11-,12+/m1/s1
InChIKeyZAWBRSHICMWMKO-NEPJUHHUSA-N
XLogP0.26
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one (CID 128985321) is 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)Cn2cccc(C)c2=O)C1.
What is the InChIKey of 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one?
The InChIKey is ZAWBRSHICMWMKO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10-4-3-5-19(15(10)22)8-13(21)20-7-11(23-2)6-12(20)14-16-9-17-18-14/h3-5,9,11-12H,6-8H2,1-2H3,(H,16,17,18)/t11-,12+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one?
1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one has a molecular weight of 317.35 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylpyridin-2-one is sourced from PubChem (CID 128985321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).