3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one

C16H17N3O4S — CID 59370141

IUPAC3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIInChI=1S/C16H17N3O4S/c1-18(2)10-8-14(20)16-15(21)9-11-19(17-16)12-4-6-13(7-5-12)24(3,22)23/h4-11H,1-3H3/b10-8+
InChIKeySBAKDQNJCXEWKB-CSKARUKUSA-N
MW347.40 g/mol
LogP0.89
Rot. Bonds5

About 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one

3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one (PubChem CID 59370141) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one
PubChem CID59370141
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIInChI=1S/C16H17N3O4S/c1-18(2)10-8-14(20)16-15(21)9-11-19(17-16)12-4-6-13(7-5-12)24(3,22)23/h4-11H,1-3H3/b10-8+
InChIKeySBAKDQNJCXEWKB-CSKARUKUSA-N
XLogP0.89
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one (CID 59370141) is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one is CN(C)/C=C/C(=O)c1nn(-c2ccc(S(C)(=O)=O)cc2)ccc1=O.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one?
The InChIKey is SBAKDQNJCXEWKB-CSKARUKUSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-18(2)10-8-14(20)16-15(21)9-11-19(17-16)12-4-6-13(7-5-12)24(3,22)23/h4-11H,1-3H3/b10-8+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one?
3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one has a molecular weight of 347.40 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(4-methylsulfonylphenyl)pyridazin-4-one is sourced from PubChem (CID 59370141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).