4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one

C15H14BrCl2N3O2 — CID 133362036

IUPAC4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)c(Br)c1=O
InChIInChI=1S/C15H14BrCl2N3O2/c1-20-15(22)14(16)13(7-19-20)21-5-4-10(8-21)23-9-2-3-11(17)12(18)6-9/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyPOTHFGUBSKLHME-UHFFFAOYSA-N
MW419.11 g/mol
LogP3.51
Rot. Bonds3

About 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one

4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 133362036) has the molecular formula C15H14BrCl2N3O2 and a molecular weight of 419.11 g/mol. Its IUPAC name is 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID133362036
Molecular FormulaC15H14BrCl2N3O2
Molecular Weight419.11 g/mol
Exact Mass416.96
IUPAC Name4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)c(Br)c1=O
InChIInChI=1S/C15H14BrCl2N3O2/c1-20-15(22)14(16)13(7-19-20)21-5-4-10(8-21)23-9-2-3-11(17)12(18)6-9/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyPOTHFGUBSKLHME-UHFFFAOYSA-N
XLogP3.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 133362036) is 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCC(Oc3ccc(Cl)c(Cl)c3)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is POTHFGUBSKLHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2N3O2/c1-20-15(22)14(16)13(7-19-20)21-5-4-10(8-21)23-9-2-3-11(17)12(18)6-9/h2-3,6-7,10H,4-5,8H2,1H3.
What are the key properties of 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 419.11 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 133362036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).