4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

C19H17FN2O4S — CID 155518264

IUPAC4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-n2nc(C)c3c2OS(=O)(=O)CC3c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN2O4S/c1-12-18-17(13-3-5-14(20)6-4-13)11-27(23,24)26-19(18)22(21-12)15-7-9-16(25-2)10-8-15/h3-10,17H,11H2,1-2H3
InChIKeyROXGKKDJWRFFRF-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.18
Rot. Bonds3

About 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155518264) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155518264
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCOc1ccc(-n2nc(C)c3c2OS(=O)(=O)CC3c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FN2O4S/c1-12-18-17(13-3-5-14(20)6-4-13)11-27(23,24)26-19(18)22(21-12)15-7-9-16(25-2)10-8-15/h3-10,17H,11H2,1-2H3
InChIKeyROXGKKDJWRFFRF-UHFFFAOYSA-N
XLogP3.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155518264) is 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is COc1ccc(-n2nc(C)c3c2OS(=O)(=O)CC3c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is ROXGKKDJWRFFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-12-18-17(13-3-5-14(20)6-4-13)11-27(23,24)26-19(18)22(21-12)15-7-9-16(25-2)10-8-15/h3-10,17H,11H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 388.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-5-methyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155518264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).