4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one

C13H19BrN4O — CID 114445060

IUPAC4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCC2CCNC2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-2-7-18-13(19)12(14)11(9-17-18)16-6-4-10-3-5-15-8-10/h2,9-10,15-16H,1,3-8H2
InChIKeyWOJWDPHYYPDGEX-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.60
Rot. Bonds6

About 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one

4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one (PubChem CID 114445060) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
PubChem CID114445060
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
SMILESC=CCn1ncc(NCCC2CCNC2)c(Br)c1=O
InChIInChI=1S/C13H19BrN4O/c1-2-7-18-13(19)12(14)11(9-17-18)16-6-4-10-3-5-15-8-10/h2,9-10,15-16H,1,3-8H2
InChIKeyWOJWDPHYYPDGEX-UHFFFAOYSA-N
XLogP1.60
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445059
4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445066
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
CID 114445235
4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445051
4-bromo-2-(2-methylpropyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445044
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
CID 114446545
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one (CID 114445060) is 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one is C=CCn1ncc(NCCC2CCNC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
The InChIKey is WOJWDPHYYPDGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-2-7-18-13(19)12(14)11(9-17-18)16-6-4-10-3-5-15-8-10/h2,9-10,15-16H,1,3-8H2.
What are the key properties of 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one?
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one has a molecular weight of 327.23 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 114445060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).