4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one

C14H22BrN3O — CID 114435365

IUPAC4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)CCCCC)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O/c1-4-6-7-8-11(3)17-12-10-16-18(9-5-2)14(19)13(12)15/h5,10-11,17H,2,4,6-9H2,1,3H3
InChIKeyQXJJWEMHVAWFRI-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.57
Rot. Bonds8

About 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114435365) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114435365
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)CCCCC)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O/c1-4-6-7-8-11(3)17-12-10-16-18(9-5-2)14(19)13(12)15/h5,10-11,17H,2,4,6-9H2,1,3H3
InChIKeyQXJJWEMHVAWFRI-UHFFFAOYSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-2-(cyclopropylmethyl)-5-(hexan-2-ylamino)pyridazin-3-one
CID 114436921
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
CID 114441577
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one (CID 114435365) is 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)CCCCC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is QXJJWEMHVAWFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-6-7-8-11(3)17-12-10-16-18(9-5-2)14(19)13(12)15/h5,10-11,17H,2,4,6-9H2,1,3H3.
What are the key properties of 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 328.25 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114435365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).