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

C11H15ClN2O — CID 146095022

IUPAC2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
SMILESCC(Cl)C(=O)N1Cc2cccn2[C@@H](C)C1
InChIInChI=1S/C11H15ClN2O/c1-8-6-13(11(15)9(2)12)7-10-4-3-5-14(8)10/h3-5,8-9H,6-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyUQGHWYBMOLFVJL-IENPIDJESA-N
MW226.71 g/mol
LogP2.02
Rot. Bonds1

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

2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one (PubChem CID 146095022) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
PubChem CID146095022
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
SMILESCC(Cl)C(=O)N1Cc2cccn2[C@@H](C)C1
InChIInChI=1S/C11H15ClN2O/c1-8-6-13(11(15)9(2)12)7-10-4-3-5-14(8)10/h3-5,8-9H,6-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyUQGHWYBMOLFVJL-IENPIDJESA-N
XLogP2.02
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one (CID 146095022) is 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one is CC(Cl)C(=O)N1Cc2cccn2[C@@H](C)C1.
What is the InChIKey of 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
The InChIKey is UQGHWYBMOLFVJL-IENPIDJESA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-8-6-13(11(15)9(2)12)7-10-4-3-5-14(8)10/h3-5,8-9H,6-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one?
2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one has a molecular weight of 226.71 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(4S)-4-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one is sourced from PubChem (CID 146095022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).