4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one

C14H19BrN4O — CID 114436054

IUPAC4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCCN2CCCCC2)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O/c1-2-7-19-14(20)13(15)12(11-17-19)16-6-10-18-8-4-3-5-9-18/h1,11,16H,3-10H2
InChIKeyBIXQCADTYVVYDB-UHFFFAOYSA-N
MW339.24 g/mol
LogP1.54
Rot. Bonds5

About 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114436054) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114436054
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCCN2CCCCC2)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O/c1-2-7-19-14(20)13(15)12(11-17-19)16-6-10-18-8-4-3-5-9-18/h1,11,16H,3-10H2
InChIKeyBIXQCADTYVVYDB-UHFFFAOYSA-N
XLogP1.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114432939
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436548
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
CID 114444002
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one (CID 114436054) is 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCCN2CCCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is BIXQCADTYVVYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-2-7-19-14(20)13(15)12(11-17-19)16-6-10-18-8-4-3-5-9-18/h1,11,16H,3-10H2.
What are the key properties of 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 339.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114436054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).