4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one

C12H17BrN4O — CID 114440975

IUPAC4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)CN(C)C)c(Br)c1=O
InChIInChI=1S/C12H17BrN4O/c1-5-6-17-12(18)11(13)10(7-14-17)15-9(2)8-16(3)4/h1,7,9,15H,6,8H2,2-4H3
InChIKeyGCNJBFGFCOHBMC-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.00
Rot. Bonds5

About 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114440975) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114440975
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)CN(C)C)c(Br)c1=O
InChIInChI=1S/C12H17BrN4O/c1-5-6-17-12(18)11(13)10(7-14-17)15-9(2)8-16(3)4/h1,7,9,15H,6,8H2,2-4H3
InChIKeyGCNJBFGFCOHBMC-UHFFFAOYSA-N
XLogP1.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.00
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-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
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-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106162164
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-(pent-4-yn-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442281
4-bromo-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114441358
4-bromo-5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114435658
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one (CID 114440975) is 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC(C)CN(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is GCNJBFGFCOHBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-5-6-17-12(18)11(13)10(7-14-17)15-9(2)8-16(3)4/h1,7,9,15H,6,8H2,2-4H3.
What are the key properties of 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 313.20 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114440975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).