4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one

C14H14BrN3O — CID 737756

IUPAC4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1
InChIInChI=1S/C14H14BrN3O/c15-13-12(17-8-4-5-9-17)10-16-18(14(13)19)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyXFJJNOCAWMYKKE-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.60
Rot. Bonds2

About 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one

4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 737756) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID737756
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1
InChIInChI=1S/C14H14BrN3O/c15-13-12(17-8-4-5-9-17)10-16-18(14(13)19)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKeyXFJJNOCAWMYKKE-UHFFFAOYSA-N
XLogP2.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one (CID 737756) is 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one is O=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1.
What is the InChIKey of 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is XFJJNOCAWMYKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-13-12(17-8-4-5-9-17)10-16-18(14(13)19)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one?
4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 320.19 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 737756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).