1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one

C12H16ClN3O2 — CID 22169716

IUPAC1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one
SMILESO=c1c(NC2CCC2)nc(Cl)c2n1C(CO)CC2
InChIInChI=1S/C12H16ClN3O2/c13-10-9-5-4-8(6-17)16(9)12(18)11(15-10)14-7-2-1-3-7/h7-8,17H,1-6H2,(H,14,15)
InChIKeyRRHQSRNIQOVXSZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.34
Rot. Bonds3

About 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one

1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one (PubChem CID 22169716) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one
PubChem CID22169716
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one
SMILESO=c1c(NC2CCC2)nc(Cl)c2n1C(CO)CC2
InChIInChI=1S/C12H16ClN3O2/c13-10-9-5-4-8(6-17)16(9)12(18)11(15-10)14-7-2-1-3-7/h7-8,17H,1-6H2,(H,14,15)
InChIKeyRRHQSRNIQOVXSZ-UHFFFAOYSA-N
XLogP1.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one (CID 22169716) is 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one is O=c1c(NC2CCC2)nc(Cl)c2n1C(CO)CC2.
What is the InChIKey of 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is RRHQSRNIQOVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-9-5-4-8(6-17)16(9)12(18)11(15-10)14-7-2-1-3-7/h7-8,17H,1-6H2,(H,14,15).
What are the key properties of 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one?
1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 269.73 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclobutylamino)-6-(hydroxymethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 22169716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).