3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine

C23H17FN2O3S — CID 11430084

IUPAC3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine
SMILESCS(=O)(=O)c1ccc(-c2nn3c(c2-c2ccc(F)cc2)OCc2ccccc2-3)cc1
InChIInChI=1S/C23H17FN2O3S/c1-30(27,28)19-12-8-16(9-13-19)22-21(15-6-10-18(24)11-7-15)23-26(25-22)20-5-3-2-4-17(20)14-29-23/h2-13H,14H2,1H3
InChIKeyZHZTYKSWVGROJV-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.64
Rot. Bonds3

About 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine

3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine (PubChem CID 11430084) has the molecular formula C23H17FN2O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine
PubChem CID11430084
Molecular FormulaC23H17FN2O3S
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine
SMILESCS(=O)(=O)c1ccc(-c2nn3c(c2-c2ccc(F)cc2)OCc2ccccc2-3)cc1
InChIInChI=1S/C23H17FN2O3S/c1-30(27,28)19-12-8-16(9-13-19)22-21(15-6-10-18(24)11-7-15)23-26(25-22)20-5-3-2-4-17(20)14-29-23/h2-13H,14H2,1H3
InChIKeyZHZTYKSWVGROJV-UHFFFAOYSA-N
XLogP4.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyrazolo[5,1-b][1,3]oxazole
CID 11314277
7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-3-phenylpyrazolo[5,1-b][1,3]oxazole
CID 11154703
2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-7H-pyrazolo[1,5-b]pyridazin-6-one
CID 22562342
2-(2-bromophenyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 139947672
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile
CID 19041436
3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine
CID 11796591
1-(2-fluorophenyl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrrol-2-ol
CID 91155758
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 10526283
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324902
5-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)imidazole
CID 18463709

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine (CID 11430084) is 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine is CS(=O)(=O)c1ccc(-c2nn3c(c2-c2ccc(F)cc2)OCc2ccccc2-3)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine?
The InChIKey is ZHZTYKSWVGROJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S/c1-30(27,28)19-12-8-16(9-13-19)22-21(15-6-10-18(24)11-7-15)23-26(25-22)20-5-3-2-4-17(20)14-29-23/h2-13H,14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine?
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine has a molecular weight of 420.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5H-pyrazolo[1,5-a][3,1]benzoxazine is sourced from PubChem (CID 11430084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).