[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate

C22H22ClFN2O5S — CID 22562309

IUPAC[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate
SMILESCOc1ccc(-c2cc(COS(C)(=O)=O)c(=O)n(CCCc3ccc(Cl)cc3)n2)cc1F
InChIInChI=1S/C22H22ClFN2O5S/c1-30-21-10-7-16(12-19(21)24)20-13-17(14-31-32(2,28)29)22(27)26(25-20)11-3-4-15-5-8-18(23)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyRLGHJMILMVLITP-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.82
Rot. Bonds9

About [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate

[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate (PubChem CID 22562309) has the molecular formula C22H22ClFN2O5S and a molecular weight of 480.95 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate
PubChem CID22562309
Molecular FormulaC22H22ClFN2O5S
Molecular Weight480.95 g/mol
Exact Mass480.09
IUPAC Name[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate
SMILESCOc1ccc(-c2cc(COS(C)(=O)=O)c(=O)n(CCCc3ccc(Cl)cc3)n2)cc1F
InChIInChI=1S/C22H22ClFN2O5S/c1-30-21-10-7-16(12-19(21)24)20-13-17(14-31-32(2,28)29)22(27)26(25-20)11-3-4-15-5-8-18(23)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyRLGHJMILMVLITP-UHFFFAOYSA-N
XLogP3.82
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[bis(2-hydroxyethyl)amino]methyl]-6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]pyridazin-3-one
CID 10140250
2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
CID 10074092
4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 23102902
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride
CID 22562228
2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpropyl)pyridazin-3-one
CID 10157823
2-[3-(4-chlorophenyl)prop-2-enyl]-6-(3-fluoro-4-methoxyphenyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridazin-3-one
CID 67213400
6-(3-fluoro-4-methoxyphenyl)-2-[3-(4-fluorophenyl)propyl]-5-methyl-4-piperazin-1-ylpyridazin-3-one
CID 172851738
[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-1H-pyridazin-4-yl]methanol
CID 141096006
4-[[bis(2-hydroxyethyl)amino]methyl]-2-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
CID 10200461
6-(3-chloro-4-methoxyphenyl)-2-ethyl-4-(hydroxymethyl)pyridazin-3-one
CID 82445230
2-(cyclopentylmethyl)-6-(3-fluoro-4-methoxyphenyl)-4-(piperazin-1-ylmethyl)pyridazin-3-one
CID 10111611
6-[3-(aminomethyl)-4-fluorophenyl]-2-[2-(3,4-difluorophenyl)ethyl]-4-(hydroxymethyl)pyridazin-3-one
CID 174483776

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate (CID 22562309) is [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate is COc1ccc(-c2cc(COS(C)(=O)=O)c(=O)n(CCCc3ccc(Cl)cc3)n2)cc1F.
What is the InChIKey of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate?
The InChIKey is RLGHJMILMVLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O5S/c1-30-21-10-7-16(12-19(21)24)20-13-17(14-31-32(2,28)29)22(27)26(25-20)11-3-4-15-5-8-18(23)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate?
[2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate has a molecular weight of 480.95 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-3-oxopyridazin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 22562309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).