4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one

C13H16ClN5O — CID 107463616

IUPAC4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(Nc2cn(C)nc2CC)c(Cl)c1=O
InChIInChI=1S/C13H16ClN5O/c1-4-6-19-13(20)12(14)10(7-15-19)16-11-8-18(3)17-9(11)5-2/h4,7-8,16H,1,5-6H2,2-3H3
InChIKeyUPCIHFMTBKYAHR-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.12
Rot. Bonds5

About 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 107463616) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID107463616
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(Nc2cn(C)nc2CC)c(Cl)c1=O
InChIInChI=1S/C13H16ClN5O/c1-4-6-19-13(20)12(14)10(7-15-19)16-11-8-18(3)17-9(11)5-2/h4,7-8,16H,1,5-6H2,2-3H3
InChIKeyUPCIHFMTBKYAHR-UHFFFAOYSA-N
XLogP2.12
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.12
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-chloro-5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-2-prop-2-enylpyridazin-3-one
CID 114435921
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445292
4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-chloro-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436226
4-chloro-5-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106373441
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-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-chloro-2-prop-2-enyl-5-[(4-propylcyclohexyl)amino]pyridazin-3-one
CID 114435909
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
CID 106048617

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one (CID 107463616) is 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(Nc2cn(C)nc2CC)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is UPCIHFMTBKYAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-4-6-19-13(20)12(14)10(7-15-19)16-11-8-18(3)17-9(11)5-2/h4,7-8,16H,1,5-6H2,2-3H3.
What are the key properties of 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 293.76 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 107463616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).