(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C14H19N5OS — CID 94654435

IUPAC(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nncn1C)C(=O)N1CCn2cccc2[C@@H]1C
InChIInChI=1S/C14H19N5OS/c1-10-12-5-4-6-18(12)7-8-19(10)13(20)11(2)21-14-16-15-9-17(14)3/h4-6,9-11H,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyYJDWGPSRPDKYLQ-WDEREUQCSA-N
MW305.41 g/mol
LogP1.70
Rot. Bonds3

About (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 94654435) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID94654435
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nncn1C)C(=O)N1CCn2cccc2[C@@H]1C
InChIInChI=1S/C14H19N5OS/c1-10-12-5-4-6-18(12)7-8-19(10)13(20)11(2)21-14-16-15-9-17(14)3/h4-6,9-11H,7-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyYJDWGPSRPDKYLQ-WDEREUQCSA-N
XLogP1.70
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 94654435) is (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H](Sc1nncn1C)C(=O)N1CCn2cccc2[C@@H]1C.
What is the InChIKey of (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is YJDWGPSRPDKYLQ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-10-12-5-4-6-18(12)7-8-19(10)13(20)11(2)21-14-16-15-9-17(14)3/h4-6,9-11H,7-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 305.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 94654435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).