5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one

C15H15ClN4O — CID 114440937

IUPAC5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCc2ncccc2CC)c1=O
InChIInChI=1S/C15H15ClN4O/c1-3-8-20-15(21)14(12(16)9-19-20)18-10-13-11(4-2)6-5-7-17-13/h1,5-7,9,18H,4,8,10H2,2H3
InChIKeyQLUPHBWAPJSIRZ-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.10
Rot. Bonds5

About 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114440937) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114440937
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCc2ncccc2CC)c1=O
InChIInChI=1S/C15H15ClN4O/c1-3-8-20-15(21)14(12(16)9-19-20)18-10-13-11(4-2)6-5-7-17-13/h1,5-7,9,18H,4,8,10H2,2H3
InChIKeyQLUPHBWAPJSIRZ-UHFFFAOYSA-N
XLogP2.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.10
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-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-2-(cyclopropylmethyl)-4-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one
CID 114437860
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
CID 114440826
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434892
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
2,6-dichloro-1-N-[(3-ethyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 106890669
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106148895
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
5-chloro-2-prop-2-ynyl-4-(1-pyrazol-1-ylpropan-2-ylamino)pyridazin-3-one
CID 114435260

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114440937) is 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCc2ncccc2CC)c1=O.
What is the InChIKey of 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is QLUPHBWAPJSIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-3-8-20-15(21)14(12(16)9-19-20)18-10-13-11(4-2)6-5-7-17-13/h1,5-7,9,18H,4,8,10H2,2H3.
What are the key properties of 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 302.77 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-ethyl-2-pyridinyl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114440937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).