(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid

C17H18N2O3 — CID 82446627

IUPAC(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid
SMILESCCCn1nc(-c2ccc(C)cc2)cc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C17H18N2O3/c1-3-10-19-17(22)14(8-9-16(20)21)11-15(18-19)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,20,21)/b9-8+
InChIKeyHSFMUIADAKVADO-CMDGGOBGSA-N
MW298.34 g/mol
LogP2.73
Rot. Bonds5

About (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid

(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid (PubChem CID 82446627) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid
PubChem CID82446627
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid
SMILESCCCn1nc(-c2ccc(C)cc2)cc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C17H18N2O3/c1-3-10-19-17(22)14(8-9-16(20)21)11-15(18-19)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,20,21)/b9-8+
InChIKeyHSFMUIADAKVADO-CMDGGOBGSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-oxo-1-propylpyridazin-3-yl)prop-2-enoic acid
CID 82442311
6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one
CID 82446684
(E)-3-[1-ethyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82520887
4-acetyl-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82446951
2-butyl-4-(2-hydroxypropan-2-yl)-6-(4-methylphenyl)pyridazin-3-one
CID 82447051
4-(chloromethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446854
4-(hydroxymethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446847
6-(2-methoxy-5-methylphenyl)-3-oxo-2-propylpyridazine-4-carbaldehyde
CID 82446916
6-(4-fluorophenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446742
4-(2-hydroxypropan-2-yl)-6-phenyl-2-propylpyridazin-3-one
CID 82446598
3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
CID 82444762
2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde
CID 82447089

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid (CID 82446627) is (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid is CCCn1nc(-c2ccc(C)cc2)cc(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid?
The InChIKey is HSFMUIADAKVADO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-10-19-17(22)14(8-9-16(20)21)11-15(18-19)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid?
(E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-methylphenyl)-3-oxo-2-propylpyridazin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82446627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).