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

C17H18N2O3S — CID 173407694

IUPAC4-methyl-3-[1-(5-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=CC(C=C(C)C2=NNC(=O)CC2C)C1=S(=O)=O
InChIInChI=1S/C17H18N2O3S/c1-4-6-13-7-5-8-14(17(13)23(21)22)9-11(2)16-12(3)10-15(20)18-19-16/h1,5,7-9,12,14H,6,10H2,2-3H3,(H,18,20)
InChIKeyQWIVYDVMZCQQCH-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.63
Rot. Bonds3

About 4-methyl-3-[1-(5-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-(5-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407694) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-methyl-3-[1-(5-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-(5-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407694
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-methyl-3-[1-(5-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=CC(C=C(C)C2=NNC(=O)CC2C)C1=S(=O)=O
InChIInChI=1S/C17H18N2O3S/c1-4-6-13-7-5-8-14(17(13)23(21)22)9-11(2)16-12(3)10-15(20)18-19-16/h1,5,7-9,12,14H,6,10H2,2-3H3,(H,18,20)
InChIKeyQWIVYDVMZCQQCH-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'}

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Related Compounds

CID 88601089
CID 88601089
CID 88601390
CID 88601390
CID 88681438
CID 88681438
CID 173407463
CID 173407463
CID 173407470
CID 173407470
CID 173407493
CID 173407493
CID 173407513
CID 173407513
CID 173407552
CID 173407552
CID 173407596
CID 173407596
CID 173407619
CID 173407619
CID 173407624
CID 173407624
CID 173407643
CID 173407643

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(5-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-(5-prop-2-ynyl-6-sulfonylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 173407694) is 4-methyl-3-[1-(5-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-(5-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-(5-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=CC(C=C(C)C2=NNC(=O)CC2C)C1=S(=O)=O.
What is the InChIKey of 4-methyl-3-[1-(5-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 QWIVYDVMZCQQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-6-13-7-5-8-14(17(13)23(21)22)9-11(2)16-12(3)10-15(20)18-19-16/h1,5,7-9,12,14H,6,10H2,2-3H3,(H,18,20).
What are the key properties of 4-methyl-3-[1-(5-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-(5-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-(5-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 173407694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).