4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one

C15H16ClN3O — CID 114431890

IUPAC4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2ccccc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClN3O/c1-3-9-19-15(20)14(16)13(10-17-19)18-11(2)12-7-5-4-6-8-12/h3-8,10-11,18H,1,9H2,2H3
InChIKeyNTDRUMAXAUYJMQ-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.26
Rot. Bonds5

About 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one

4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114431890) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114431890
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)c2ccccc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClN3O/c1-3-9-19-15(20)14(16)13(10-17-19)18-11(2)12-7-5-4-6-8-12/h3-8,10-11,18H,1,9H2,2H3
InChIKeyNTDRUMAXAUYJMQ-UHFFFAOYSA-N
XLogP3.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-prop-2-enyl-5-(1-pyridin-4-ylethylamino)pyridazin-3-one
CID 114433289
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436426
4-chloro-5-(1-phenylethylamino)-2-propan-2-ylpyridazin-3-one
CID 114431888
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
4-chloro-5-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114434846
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
5-[1-(4-aminophenyl)ethylamino]-4-chloro-2-propylpyridazin-3-one
CID 114447317
4-chloro-2-ethyl-5-[1-(4-ethylphenyl)ethylamino]pyridazin-3-one
CID 114434311
4-chloro-5-[1-(4-methylphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114435974
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
CID 106214190
2-benzyl-4-chloro-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 55346837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one (CID 114431890) is 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)c2ccccc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is NTDRUMAXAUYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-3-9-19-15(20)14(16)13(10-17-19)18-11(2)12-7-5-4-6-8-12/h3-8,10-11,18H,1,9H2,2H3.
What are the key properties of 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 289.77 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-phenylethylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114431890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).