5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one

C14H19ClN4O — CID 114434812

IUPAC5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2CCCN(CC)C2)c1=O
InChIInChI=1S/C14H19ClN4O/c1-3-7-19-14(20)13(12(15)9-16-19)17-11-6-5-8-18(4-2)10-11/h1,9,11,17H,4-8,10H2,2H3
InChIKeyOWQVNKAAQUNPDZ-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.43
Rot. Bonds4

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

5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114434812) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114434812
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2CCCN(CC)C2)c1=O
InChIInChI=1S/C14H19ClN4O/c1-3-7-19-14(20)13(12(15)9-16-19)17-11-6-5-8-18(4-2)10-11/h1,9,11,17H,4-8,10H2,2H3
InChIKeyOWQVNKAAQUNPDZ-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435913
5-chloro-4-[(3-hydroxycyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439732
5-chloro-4-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432304
5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 107850545
5-chloro-4-[(2,2-dimethylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440151
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 106362368
5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433857
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439615
5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436217

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114434812) is 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC2CCCN(CC)C2)c1=O.
What is the InChIKey of 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is OWQVNKAAQUNPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-3-7-19-14(20)13(12(15)9-16-19)17-11-6-5-8-18(4-2)10-11/h1,9,11,17H,4-8,10H2,2H3.
What are the key properties of 5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 294.79 g/mol, XLogP of 1.43, 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-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114434812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).