3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one

C11H16ClN3O — CID 63389888

IUPAC3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CCC(Cl)C2)c1=O
InChIInChI=1S/C11H16ClN3O/c1-8(2)15-6-4-13-10(11(15)16)14-5-3-9(12)7-14/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyBPESDTPXQCWKEN-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.64
Rot. Bonds2

About 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one

3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one (PubChem CID 63389888) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one
PubChem CID63389888
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N2CCC(Cl)C2)c1=O
InChIInChI=1S/C11H16ClN3O/c1-8(2)15-6-4-13-10(11(15)16)14-5-3-9(12)7-14/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyBPESDTPXQCWKEN-UHFFFAOYSA-N
XLogP1.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one (CID 63389888) is 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N2CCC(Cl)C2)c1=O.
What is the InChIKey of 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one?
The InChIKey is BPESDTPXQCWKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-8(2)15-6-4-13-10(11(15)16)14-5-3-9(12)7-14/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one?
3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one has a molecular weight of 241.72 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropyrrolidin-1-yl)-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 63389888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).