1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C15H20BrN5O3 — CID 133303562

IUPAC1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCn1ncc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(Br)c1=O
InChIInChI=1S/C15H20BrN5O3/c1-18-13(22)12(16)11(10-17-18)19-6-8-21(9-7-19)15(24)14(23)20-4-2-3-5-20/h10H,2-9H2,1H3
InChIKeyQJWPHNBNMQZJBD-UHFFFAOYSA-N
MW398.26 g/mol
LogP-0.19
Rot. Bonds1

About 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 133303562) has the molecular formula C15H20BrN5O3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID133303562
Molecular FormulaC15H20BrN5O3
Molecular Weight398.26 g/mol
Exact Mass397.07
IUPAC Name1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCn1ncc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(Br)c1=O
InChIInChI=1S/C15H20BrN5O3/c1-18-13(22)12(16)11(10-17-18)19-6-8-21(9-7-19)15(24)14(23)20-4-2-3-5-20/h10H,2-9H2,1H3
InChIKeyQJWPHNBNMQZJBD-UHFFFAOYSA-N
XLogP-0.19
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 133303562) is 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is Cn1ncc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(Br)c1=O.
What is the InChIKey of 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is QJWPHNBNMQZJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O3/c1-18-13(22)12(16)11(10-17-18)19-6-8-21(9-7-19)15(24)14(23)20-4-2-3-5-20/h10H,2-9H2,1H3.
What are the key properties of 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 398.26 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 133303562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).