4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one

C17H18N2O3S — CID 173407470

IUPAC4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC#CCC1=CC(=S(=O)=O)C(C=C(C)C2=NNC(=O)CC2C)C=C1
InChIInChI=1S/C17H18N2O3S/c1-4-5-13-6-7-14(15(10-13)23(21)22)8-11(2)17-12(3)9-16(20)18-19-17/h1,6-8,10,12,14H,5,9H2,2-3H3,(H,18,20)
InChIKeyCZFFADKBEZWSCU-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.63
Rot. Bonds3

About 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407470) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407470
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC#CCC1=CC(=S(=O)=O)C(C=C(C)C2=NNC(=O)CC2C)C=C1
InChIInChI=1S/C17H18N2O3S/c1-4-5-13-6-7-14(15(10-13)23(21)22)8-11(2)17-12(3)9-16(20)18-19-17/h1,6-8,10,12,14H,5,9H2,2-3H3,(H,18,20)
InChIKeyCZFFADKBEZWSCU-UHFFFAOYSA-N
XLogP1.63
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 173407470) is 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one is C#CCC1=CC(=S(=O)=O)C(C=C(C)C2=NNC(=O)CC2C)C=C1.
What is the InChIKey of 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is CZFFADKBEZWSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-5-13-6-7-14(15(10-13)23(21)22)8-11(2)17-12(3)9-16(20)18-19-17/h1,6-8,10,12,14H,5,9H2,2-3H3,(H,18,20).
What are the key properties of 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 330.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(4-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 173407470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).