4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one

C13H21BrN4O — CID 114446545

IUPAC4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
SMILESCCCCn1ncc(NCC2CCNC2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-2-3-6-18-13(19)12(14)11(9-17-18)16-8-10-4-5-15-7-10/h9-10,15-16H,2-8H2,1H3
InChIKeyMSBVGYRQQGADKU-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.83
Rot. Bonds6

About 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one

4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one (PubChem CID 114446545) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
PubChem CID114446545
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
SMILESCCCCn1ncc(NCC2CCNC2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-2-3-6-18-13(19)12(14)11(9-17-18)16-8-10-4-5-15-7-10/h9-10,15-16H,2-8H2,1H3
InChIKeyMSBVGYRQQGADKU-UHFFFAOYSA-N
XLogP1.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-propyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
CID 114446541
4-bromo-2-ethyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445059
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
4-bromo-2-butyl-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436813
4-bromo-5-[(3-methylcyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 107414035
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-5-[(3-hydroxycyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 106136679
4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445066
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-ethyl-5-[(1-methylpiperidin-4-yl)methylamino]pyridazin-3-one
CID 114436218
4-bromo-2-butyl-5-(1-cyclopropylpropan-2-ylamino)pyridazin-3-one
CID 114438353

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one (CID 114446545) is 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one is CCCCn1ncc(NCC2CCNC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one?
The InChIKey is MSBVGYRQQGADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-2-3-6-18-13(19)12(14)11(9-17-18)16-8-10-4-5-15-7-10/h9-10,15-16H,2-8H2,1H3.
What are the key properties of 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one?
4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114446545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).