4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one

C15H23ClN4O — CID 114443666

IUPAC4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCCC(C(C)NC)C2)c(Cl)c1=O
InChIInChI=1S/C15H23ClN4O/c1-4-7-20-15(21)14(16)13(9-18-20)19-8-5-6-12(10-19)11(2)17-3/h4,9,11-12,17H,1,5-8,10H2,2-3H3
InChIKeyKKWAWUVLGZZEQI-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.91
Rot. Bonds5

About 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one (PubChem CID 114443666) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
PubChem CID114443666
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CCCC(C(C)NC)C2)c(Cl)c1=O
InChIInChI=1S/C15H23ClN4O/c1-4-7-20-15(21)14(16)13(9-18-20)19-8-5-6-12(10-19)11(2)17-3/h4,9,11-12,17H,1,5-8,10H2,2-3H3
InChIKeyKKWAWUVLGZZEQI-UHFFFAOYSA-N
XLogP1.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-hydroxyethyl)-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443685
5-(3-aminopiperidin-1-yl)-4-chloro-2-(2-methylpropyl)pyridazin-3-one
CID 114443792
4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443592
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444351
5-[3-(aminomethyl)piperidin-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 114444360
5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 114447140
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
CID 114444353
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
CID 114443647
3-[3-[1-(methylamino)ethyl]piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63852836
4-chloro-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436316
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one (CID 114443666) is 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N2CCCC(C(C)NC)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
The InChIKey is KKWAWUVLGZZEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-4-7-20-15(21)14(16)13(9-18-20)19-8-5-6-12(10-19)11(2)17-3/h4,9,11-12,17H,1,5-8,10H2,2-3H3.
What are the key properties of 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one has a molecular weight of 310.83 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-[1-(methylamino)ethyl]piperidin-1-yl]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114443666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).