4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one

C16H16BrN3O — CID 114433987

IUPAC4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCCCc2ccccc2)c(Br)c1=O
InChIInChI=1S/C16H16BrN3O/c1-2-11-20-16(21)15(17)14(12-19-20)18-10-6-9-13-7-4-3-5-8-13/h1,3-5,7-8,12,18H,6,9-11H2
InChIKeyXIIWBHZKQDPXRI-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.68
Rot. Bonds6

About 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433987) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114433987
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCCCc2ccccc2)c(Br)c1=O
InChIInChI=1S/C16H16BrN3O/c1-2-11-20-16(21)15(17)14(12-19-20)18-10-6-9-13-7-4-3-5-8-13/h1,3-5,7-8,12,18H,6,9-11H2
InChIKeyXIIWBHZKQDPXRI-UHFFFAOYSA-N
XLogP2.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-2-prop-2-ynyl-5-(pyridin-2-ylmethylamino)pyridazin-3-one
CID 114432549
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114432939
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
CID 114433793
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436548
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one (CID 114433987) is 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCCCc2ccccc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is XIIWBHZKQDPXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-2-11-20-16(21)15(17)14(12-19-20)18-10-6-9-13-7-4-3-5-8-13/h1,3-5,7-8,12,18H,6,9-11H2.
What are the key properties of 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 346.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).