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

C15H23ClN4O — CID 114436226

IUPAC4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCN(CC)CC2)c(Cl)c1=O
InChIInChI=1S/C15H23ClN4O/c1-3-7-20-15(21)14(16)13(11-18-20)17-10-12-5-8-19(4-2)9-6-12/h3,11-12,17H,1,4-10H2,2H3
InChIKeyOSYKYIRICKCSCU-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.23
Rot. Bonds6

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

4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114436226) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114436226
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCN(CC)CC2)c(Cl)c1=O
InChIInChI=1S/C15H23ClN4O/c1-3-7-20-15(21)14(16)13(11-18-20)17-10-12-5-8-19(4-2)9-6-12/h3,11-12,17H,1,4-10H2,2H3
InChIKeyOSYKYIRICKCSCU-UHFFFAOYSA-N
XLogP2.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114436226) is 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC2CCN(CC)CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is OSYKYIRICKCSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-3-7-20-15(21)14(16)13(11-18-20)17-10-12-5-8-19(4-2)9-6-12/h3,11-12,17H,1,4-10H2,2H3.
What are the key properties of 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 310.83 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114436226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).