5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

C12H12N2O3S — CID 155511849

IUPAC5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCc1nn(-c2ccccc2)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C12H12N2O3S/c1-9-11-7-8-18(15,16)17-12(11)14(13-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyMMIDRBOZXWFRQB-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.45
Rot. Bonds1

About 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide

5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (PubChem CID 155511849) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.

Molecular Properties

Compound Name5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
PubChem CID155511849
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide
SMILESCc1nn(-c2ccccc2)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C12H12N2O3S/c1-9-11-7-8-18(15,16)17-12(11)14(13-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyMMIDRBOZXWFRQB-UHFFFAOYSA-N
XLogP1.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-phenyl-5,6-dihydropyrano[3,2-d]pyrazol-4-one
CID 13068072
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CID 1120801
3-methyl-1,4-diphenylpyrazolo[4,5-d][1,3]oxazol-5-one
CID 13007928
3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 136705112
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
3-methyl-1-phenyl-4,5-dihydrothieno[2,3-g]indazole
CID 146311466
3,5-dimethyl-1-phenylpyrazolo[4,5-d][1,3]oxazole
CID 13409655
3,7-dimethyl-1-phenyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 82027269
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 7403952
[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
CID 136797774
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
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1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The IUPAC name of 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide (CID 155511849) is 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide.
What is the SMILES notation for 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The canonical SMILES for 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is Cc1nn(-c2ccccc2)c2c1CCS(=O)(=O)O2.
What is the InChIKey of 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
The InChIKey is MMIDRBOZXWFRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-9-11-7-8-18(15,16)17-12(11)14(13-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide?
5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide has a molecular weight of 264.31 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-phenyl-3,4-dihydrooxathiino[5,6-d]pyrazole 2,2-dioxide is sourced from PubChem (CID 155511849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).