1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide

C14H23N3O3S — CID 103767607

IUPAC1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCSCCCO)ccc1=O
InChIInChI=1S/C14H23N3O3S/c1-2-3-8-17-13(19)6-5-12(16-17)14(20)15-7-11-21-10-4-9-18/h5-6,18H,2-4,7-11H2,1H3,(H,15,20)
InChIKeyZIJONDCPMCWKDY-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.89
Rot. Bonds10

About 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 103767607) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID103767607
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCSCCCO)ccc1=O
InChIInChI=1S/C14H23N3O3S/c1-2-3-8-17-13(19)6-5-12(16-17)14(20)15-7-11-21-10-4-9-18/h5-6,18H,2-4,7-11H2,1H3,(H,15,20)
InChIKeyZIJONDCPMCWKDY-UHFFFAOYSA-N
XLogP0.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(6-hydroxyhexyl)-6-oxopyridazine-3-carboxamide
CID 103919605
1-butyl-N-(5-hydroxy-4-methylpentyl)-6-oxopyridazine-3-carboxamide
CID 103862339
4-[2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]ethyl]benzoic acid
CID 71894223
1-butyl-N-(3,3-diphenylpropyl)-6-oxopyridazine-3-carboxamide
CID 42162037
4-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832412
1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
CID 30600615
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 103800655
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 32964794
1-butyl-N-(3-hydroxy-3-phenylpropyl)-6-oxopyridazine-3-carboxamide
CID 111471904
N-[2-(2-bromophenyl)ethyl]-1-butyl-6-oxopyridazine-3-carboxamide
CID 49003488
1-butyl-N-(2-hydroxy-3-methylbutyl)-6-oxopyridazine-3-carboxamide
CID 115701512
(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833510

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide (CID 103767607) is 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCCSCCCO)ccc1=O.
What is the InChIKey of 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is ZIJONDCPMCWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-2-3-8-17-13(19)6-5-12(16-17)14(20)15-7-11-21-10-4-9-18/h5-6,18H,2-4,7-11H2,1H3,(H,15,20).
What are the key properties of 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 103767607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).