1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide

C12H15N3O2 — CID 30600615

IUPAC1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(CCCC)n1
InChIInChI=1S/C12H15N3O2/c1-3-5-9-15-11(16)7-6-10(14-15)12(17)13-8-4-2/h2,6-7H,3,5,8-9H2,1H3,(H,13,17)
InChIKeyJQTVOMFSFICUNY-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.41
Rot. Bonds5

About 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide

1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide (PubChem CID 30600615) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
PubChem CID30600615
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(CCCC)n1
InChIInChI=1S/C12H15N3O2/c1-3-5-9-15-11(16)7-6-10(14-15)12(17)13-8-4-2/h2,6-7H,3,5,8-9H2,1H3,(H,13,17)
InChIKeyJQTVOMFSFICUNY-UHFFFAOYSA-N
XLogP0.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(6-hydroxyhexyl)-6-oxopyridazine-3-carboxamide
CID 103919605
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
1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 103767607
4-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832412
1-butyl-N-(3,3-diphenylpropyl)-6-oxopyridazine-3-carboxamide
CID 42162037
1-butyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridazine-3-carboxamide
CID 82724984
1-butyl-6-oxo-N-(thiophen-2-ylmethyl)pyridazine-3-carboxamide
CID 42161969
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-methylthiophen-2-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 32958719
1-butyl-6-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 34242671

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide?
The IUPAC name of 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide (CID 30600615) is 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide is C#CCNC(=O)c1ccc(=O)n(CCCC)n1.
What is the InChIKey of 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide?
The InChIKey is JQTVOMFSFICUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-5-9-15-11(16)7-6-10(14-15)12(17)13-8-4-2/h2,6-7H,3,5,8-9H2,1H3,(H,13,17).
What are the key properties of 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide?
1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide is sourced from PubChem (CID 30600615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).