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

C14H19ClN4O — CID 114436217

IUPAC5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2CCN(C)CC2)c1=O
InChIInChI=1S/C14H19ClN4O/c1-3-6-19-14(20)13(12(15)10-17-19)16-9-11-4-7-18(2)8-5-11/h1,10-11,16H,4-9H2,2H3
InChIKeyMDCIRZGNNPQBIP-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.28
Rot. Bonds4

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

5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114436217) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114436217
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2CCN(C)CC2)c1=O
InChIInChI=1S/C14H19ClN4O/c1-3-6-19-14(20)13(12(15)10-17-19)16-9-11-4-7-18(2)8-5-11/h1,10-11,16H,4-9H2,2H3
InChIKeyMDCIRZGNNPQBIP-UHFFFAOYSA-N
XLogP1.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.28
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-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433857
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114433799
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
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
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-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114436217) is 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCC2CCN(C)CC2)c1=O.
What is the InChIKey of 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is MDCIRZGNNPQBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-3-6-19-14(20)13(12(15)10-17-19)16-9-11-4-7-18(2)8-5-11/h1,10-11,16H,4-9H2,2H3.
What are the key properties of 5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 294.79 g/mol, XLogP of 1.28, 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-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114436217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).