5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one

C13H21ClN4O — CID 114445292

IUPAC5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(CC)(CC)CN)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O/c1-4-7-18-12(19)11(14)10(8-16-18)17-13(5-2,6-3)9-15/h4,8,17H,1,5-7,9,15H2,2-3H3
InChIKeyXMPPSFYFBJNFGD-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.01
Rot. Bonds7

About 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one

5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one (PubChem CID 114445292) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
PubChem CID114445292
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(CC)(CC)CN)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O/c1-4-7-18-12(19)11(14)10(8-16-18)17-13(5-2,6-3)9-15/h4,8,17H,1,5-7,9,15H2,2-3H3
InChIKeyXMPPSFYFBJNFGD-UHFFFAOYSA-N
XLogP2.01
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(2-methylpentan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114442133
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
4-chloro-2-prop-2-enyl-5-[(4-propylcyclohexyl)amino]pyridazin-3-one
CID 114435909
4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
CID 114437191
4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
CID 114437198
5-[[2-(aminomethyl)cyclopentyl]amino]-4-chloro-2-prop-2-enylpyridazin-3-one
CID 114445881
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114433249
4-chloro-5-(4-hydroxybutan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114441251
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114440315

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one (CID 114445292) is 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(CC)(CC)CN)c(Cl)c1=O.
What is the InChIKey of 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
The InChIKey is XMPPSFYFBJNFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-4-7-18-12(19)11(14)10(8-16-18)17-13(5-2,6-3)9-15/h4,8,17H,1,5-7,9,15H2,2-3H3.
What are the key properties of 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one?
5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one has a molecular weight of 284.79 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pentan-3-ylamino]-4-chloro-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114445292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).