[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid

C27H20FN3O3S — CID 174375154

IUPAC[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1Cc1ccc2ccccc2n1
InChIInChI=1S/C27H20FN3O3S/c28-22-12-9-21(10-13-22)26-24(19-7-5-18(6-8-19)17-35(33)34)15-29-31(27(26)32)16-23-14-11-20-3-1-2-4-25(20)30-23/h1-15H,16-17H2,(H,33,34)
InChIKeyCVZCFPZXKFADNH-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.03
Rot. Bonds6

About [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid

[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174375154) has the molecular formula C27H20FN3O3S and a molecular weight of 485.54 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid
PubChem CID174375154
Molecular FormulaC27H20FN3O3S
Molecular Weight485.54 g/mol
Exact Mass485.12
IUPAC Name[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1Cc1ccc2ccccc2n1
InChIInChI=1S/C27H20FN3O3S/c28-22-12-9-21(10-13-22)26-24(19-7-5-18(6-8-19)17-35(33)34)15-29-31(27(26)32)16-23-14-11-20-3-1-2-4-25(20)30-23/h1-15H,16-17H2,(H,33,34)
InChIKeyCVZCFPZXKFADNH-UHFFFAOYSA-N
XLogP5.03
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
CID 10206370
[4-[1-cyclohexyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174435224
[4-[1-(3-bromophenyl)-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378593
[4-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)phenyl]methanesulfinic acid
CID 174387692
2-benzyl-4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyridazin-3-one
CID 10221746
4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride
CID 10297916
2-(quinolin-2-ylmethyl)phthalazin-1-one
CID 72909560
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
CID 10224932
[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378598
[4-[5-(4-fluorophenyl)-6-oxo-1-thiophen-2-ylpyridazin-4-yl]phenyl]methanesulfinate
CID 174386585
8-(4-hydroxyphenyl)-2-(2-quinolin-2-ylethyl)phthalazin-1-one
CID 71558447
[4-[1-(4-fluorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]phenyl]methanesulfinic acid
CID 174386843

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid (CID 174375154) is [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid is O=c1c(-c2ccc(F)cc2)c(-c2ccc(CS(=O)O)cc2)cnn1Cc1ccc2ccccc2n1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is CVZCFPZXKFADNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3S/c28-22-12-9-21(10-13-22)26-24(19-7-5-18(6-8-19)17-35(33)34)15-29-31(27(26)32)16-23-14-11-20-3-1-2-4-25(20)30-23/h1-15H,16-17H2,(H,33,34).
What are the key properties of [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid?
[4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 485.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-6-oxo-1-(quinolin-2-ylmethyl)pyridazin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174375154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).