4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one

C14H15ClN4O2 — CID 114437531

IUPAC4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccnc(OC)c2)c(Cl)c1=O
InChIInChI=1S/C14H15ClN4O2/c1-3-6-19-14(20)13(15)11(9-18-19)17-8-10-4-5-16-12(7-10)21-2/h3-5,7,9,17H,1,6,8H2,2H3
InChIKeyUHXZOKPMQKALKV-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.10
Rot. Bonds6

About 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114437531) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114437531
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccnc(OC)c2)c(Cl)c1=O
InChIInChI=1S/C14H15ClN4O2/c1-3-6-19-14(20)13(15)11(9-18-19)17-8-10-4-5-16-12(7-10)21-2/h3-5,7,9,17H,1,6,8H2,2H3
InChIKeyUHXZOKPMQKALKV-UHFFFAOYSA-N
XLogP2.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437528
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-propylpyridazin-3-one
CID 114437534
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24656839
4-chloro-2-prop-2-enyl-5-(1,3-thiazol-2-ylmethylamino)pyridazin-3-one
CID 114435077
4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437750
4-chloro-5-(1,2,4-oxadiazol-3-ylmethylamino)-2-prop-2-enylpyridazin-3-one
CID 106403227
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114440359
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114437531) is 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ccnc(OC)c2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is UHXZOKPMQKALKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-3-6-19-14(20)13(15)11(9-18-19)17-8-10-4-5-16-12(7-10)21-2/h3-5,7,9,17H,1,6,8H2,2H3.
What are the key properties of 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 306.75 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).