4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one

C14H23ClN4O — CID 106048617

IUPAC4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCCN(C)C(C)C)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-5-8-19-14(20)13(15)12(10-17-19)16-7-6-9-18(4)11(2)3/h5,10-11,16H,1,6-9H2,2-4H3
InChIKeyWKHOXTYZRARCKB-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.22
Rot. Bonds8

About 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106048617) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID106048617
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCCN(C)C(C)C)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-5-8-19-14(20)13(15)12(10-17-19)16-7-6-9-18(4)11(2)3/h5,10-11,16H,1,6-9H2,2-4H3
InChIKeyWKHOXTYZRARCKB-UHFFFAOYSA-N
XLogP2.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106048521
4-chloro-2-(2-methoxyethyl)-5-[2-[methyl(propan-2-yl)amino]ethylamino]pyridazin-3-one
CID 115681445
4-chloro-2-prop-2-enyl-5-(2-prop-2-enylsulfanylethylamino)pyridazin-3-one
CID 106430052
4-chloro-2-prop-2-enyl-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439997
4-chloro-5-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439792
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
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
N-[1-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438199
methyl 2-[(5-chloro-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-3-methylbutanoate
CID 114436174
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one (CID 106048617) is 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCCN(C)C(C)C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is WKHOXTYZRARCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-5-8-19-14(20)13(15)12(10-17-19)16-7-6-9-18(4)11(2)3/h5,10-11,16H,1,6-9H2,2-4H3.
What are the key properties of 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 298.82 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-[methyl(propan-2-yl)amino]propylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106048617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).