4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one

C12H16BrN3O — CID 114431978

IUPAC4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)CCC)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-4-6-9(3)15-10-8-14-16(7-5-2)12(17)11(10)13/h2,8-9,15H,4,6-7H2,1,3H3
InChIKeyKCWLDGGDOUIFEN-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.24
Rot. Bonds5

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

4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114431978) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114431978
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)CCC)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-4-6-9(3)15-10-8-14-16(7-5-2)12(17)11(10)13/h2,8-9,15H,4,6-7H2,1,3H3
InChIKeyKCWLDGGDOUIFEN-UHFFFAOYSA-N
XLogP2.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-bromo-2-prop-2-ynyl-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
CID 114435559
4-bromo-2-prop-2-ynyl-5-(1-thiophen-2-ylpropan-2-ylamino)pyridazin-3-one
CID 114437770
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106162164
4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114441358
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one
CID 114442791
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
4-bromo-2-(cyclopropylmethyl)-5-(hexan-2-ylamino)pyridazin-3-one
CID 114436921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one (CID 114431978) is 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC(C)CCC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is KCWLDGGDOUIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-4-6-9(3)15-10-8-14-16(7-5-2)12(17)11(10)13/h2,8-9,15H,4,6-7H2,1,3H3.
What are the key properties of 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114431978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).