5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C13H17ClN4O — CID 114433857

IUPAC5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2CCN(C)C2)c1=O
InChIInChI=1S/C13H17ClN4O/c1-3-5-18-13(19)12(11(14)8-16-18)15-7-10-4-6-17(2)9-10/h1,8,10,15H,4-7,9H2,2H3
InChIKeyUAAATYMEHZRAJF-UHFFFAOYSA-N
MW280.76 g/mol
LogP0.89
Rot. Bonds4

About 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433857) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114433857
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2CCN(C)C2)c1=O
InChIInChI=1S/C13H17ClN4O/c1-3-5-18-13(19)12(11(14)8-16-18)15-7-10-4-6-17(2)9-10/h1,8,10,15H,4-7,9H2,2H3
InChIKeyUAAATYMEHZRAJF-UHFFFAOYSA-N
XLogP0.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 50.89
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

5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436217
5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436121
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697
5-chloro-4-[(1-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434812
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114433799
5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435913
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114433857) is 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCC2CCN(C)C2)c1=O.
What is the InChIKey of 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is UAAATYMEHZRAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-5-18-13(19)12(11(14)8-16-18)15-7-10-4-6-17(2)9-10/h1,8,10,15H,4-7,9H2,2H3.
What are the key properties of 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 280.76 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).