4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C17H17F3N2O3S — CID 68943767

IUPAC4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC/C=C(/C)c1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H17F3N2O3S/c1-4-11(2)15-14(9-21-22(16(15)23)10-17(18,19)20)12-5-7-13(8-6-12)26(3,24)25/h4-9H,10H2,1-3H3/b11-4-
InChIKeyLTCDDUZNHKJLBA-WCIBSUBMSA-N
MW386.40 g/mol
LogP3.30
Rot. Bonds4

About 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 68943767) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID68943767
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC/C=C(/C)c1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H17F3N2O3S/c1-4-11(2)15-14(9-21-22(16(15)23)10-17(18,19)20)12-5-7-13(8-6-12)26(3,24)25/h4-9H,10H2,1-3H3/b11-4-
InChIKeyLTCDDUZNHKJLBA-WCIBSUBMSA-N
XLogP3.30
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10180820
N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]acetamide
CID 10005409
4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10181352
N-[4-[5-(4-methylsulfonylphenyl)-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyphenyl]formamide
CID 87631477
4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10094146
5-(4-methylsulfonylphenyl)-4-(2-morpholin-4-ylethoxy)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10389575
4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10050093
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
CID 10224932
4-[2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-oxopyridazin-1-yl]acetyl]benzonitrile
CID 10117090
4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 54378316
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
CID 23224453

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 68943767) is 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C/C=C(/C)c1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is LTCDDUZNHKJLBA-WCIBSUBMSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-4-11(2)15-14(9-21-22(16(15)23)10-17(18,19)20)12-5-7-13(8-6-12)26(3,24)25/h4-9H,10H2,1-3H3/b11-4-.
What are the key properties of 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 386.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-2-en-2-yl]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 68943767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).