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

C19H22N4O4S — CID 59370023

IUPAC3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1=O
InChIInChI=1S/C19H22N4O4S/c1-21(2)12-8-17(24)19-18(25)9-13-23(20-19)15-6-5-7-16(14-15)28(26,27)22-10-3-4-11-22/h5-9,12-14H,3-4,10-11H2,1-2H3/b12-8+
InChIKeyIBVNQIYWMLJMEG-XYOKQWHBSA-N
MW402.48 g/mol
LogP1.27
Rot. Bonds6

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

3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one (PubChem CID 59370023) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one
PubChem CID59370023
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1=O
InChIInChI=1S/C19H22N4O4S/c1-21(2)12-8-17(24)19-18(25)9-13-23(20-19)15-6-5-7-16(14-15)28(26,27)22-10-3-4-11-22/h5-9,12-14H,3-4,10-11H2,1-2H3/b12-8+
InChIKeyIBVNQIYWMLJMEG-XYOKQWHBSA-N
XLogP1.27
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.27
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-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one (CID 59370023) is 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one is CN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1=O.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one?
The InChIKey is IBVNQIYWMLJMEG-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-21(2)12-8-17(24)19-18(25)9-13-23(20-19)15-6-5-7-16(14-15)28(26,27)22-10-3-4-11-22/h5-9,12-14H,3-4,10-11H2,1-2H3/b12-8+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one?
3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one has a molecular weight of 402.48 g/mol, XLogP of 1.27, 6 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-(3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-4-one is sourced from PubChem (CID 59370023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).