N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide

C13H19N3O2 — CID 42959606

IUPACN-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide
SMILESC=CCN(C(=O)c1ccc(=O)[nH]n1)C(C)C(C)C
InChIInChI=1S/C13H19N3O2/c1-5-8-16(10(4)9(2)3)13(18)11-6-7-12(17)15-14-11/h5-7,9-10H,1,8H2,2-4H3,(H,15,17)
InChIKeyVTSFYJGHEQVARY-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.44
Rot. Bonds5

About N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide

N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide (PubChem CID 42959606) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide
PubChem CID42959606
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide
SMILESC=CCN(C(=O)c1ccc(=O)[nH]n1)C(C)C(C)C
InChIInChI=1S/C13H19N3O2/c1-5-8-16(10(4)9(2)3)13(18)11-6-7-12(17)15-14-11/h5-7,9-10H,1,8H2,2-4H3,(H,15,17)
InChIKeyVTSFYJGHEQVARY-UHFFFAOYSA-N
XLogP1.44
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide (CID 42959606) is N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide is C=CCN(C(=O)c1ccc(=O)[nH]n1)C(C)C(C)C.
What is the InChIKey of N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide?
The InChIKey is VTSFYJGHEQVARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-5-8-16(10(4)9(2)3)13(18)11-6-7-12(17)15-14-11/h5-7,9-10H,1,8H2,2-4H3,(H,15,17).
What are the key properties of N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide?
N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-6-oxo-N-prop-2-enyl-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 42959606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).