3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one

C12H18BrN3O — CID 80680208

IUPAC3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2CCC(CBr)C2)c1=O
InChIInChI=1S/C12H18BrN3O/c1-2-5-15-7-4-14-11(12(15)17)16-6-3-10(8-13)9-16/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyRQQHUERYNOMSJA-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.87
Rot. Bonds4

About 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one

3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one (PubChem CID 80680208) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
PubChem CID80680208
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2CCC(CBr)C2)c1=O
InChIInChI=1S/C12H18BrN3O/c1-2-5-15-7-4-14-11(12(15)17)16-6-3-10(8-13)9-16/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyRQQHUERYNOMSJA-UHFFFAOYSA-N
XLogP1.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminopiperidin-1-yl)-1-propylpyrazin-2-one
CID 62939071
3-[(3R)-3-aminopiperidin-1-yl]-1-propylpyrazin-2-one
CID 102986648
3-(4-amino-3-ethylpiperidin-1-yl)-1-propylpyrazin-2-one
CID 81459890
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 80679392
3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one
CID 106838619
2-[1-(3-oxo-4-propylpyrazin-2-yl)azetidin-3-yl]acetic acid
CID 64618257
3-(3-aminopyrrolidin-1-yl)-1-ethylpyrazin-2-one
CID 62928142
3-piperazin-1-yl-1-propylpyrazin-2-one
CID 62938367
3-[4-(2-chloroethoxy)piperidin-1-yl]-1-propylpyrazin-2-one
CID 82701749
3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 63390246
3-[4-(bromomethyl)piperidin-1-yl]-1-tert-butylpyrazin-2-one
CID 80669820
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
CID 102683989

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one?
The IUPAC name of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one (CID 80680208) is 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one is CCCn1ccnc(N2CCC(CBr)C2)c1=O.
What is the InChIKey of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one?
The InChIKey is RQQHUERYNOMSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-2-5-15-7-4-14-11(12(15)17)16-6-3-10(8-13)9-16/h4,7,10H,2-3,5-6,8-9H2,1H3.
What are the key properties of 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one?
3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one has a molecular weight of 300.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)pyrrolidin-1-yl]-1-propylpyrazin-2-one is sourced from PubChem (CID 80680208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).