3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid

C19H16N2O6S — CID 91871967

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(=O)O)cc1
InChIInChI=1S/C19H16N2O6S/c1-28(24,25)14-5-3-13(4-6-14)21-16(19(22)23)11-15(20-21)12-2-7-17-18(10-12)27-9-8-26-17/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyUOZJCTIVOZASDE-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.41
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid (PubChem CID 91871967) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
PubChem CID91871967
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(=O)O)cc1
InChIInChI=1S/C19H16N2O6S/c1-28(24,25)14-5-3-13(4-6-14)21-16(19(22)23)11-15(20-21)12-2-7-17-18(10-12)27-9-8-26-17/h2-7,10-11H,8-9H2,1H3,(H,22,23)
InChIKeyUOZJCTIVOZASDE-UHFFFAOYSA-N
XLogP2.41
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylsulfonylphenyl)-3-phenylpyrazole-5-carboxylic acid
CID 91871448
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-5-carbonyl chloride
CID 26596110
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762
2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
CID 58234904
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586909
6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole
CID 126669483
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-5-carboxylate
CID 5207104
ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 139617799
1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 22909693
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid (CID 91871967) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid is CS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(=O)O)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is UOZJCTIVOZASDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-28(24,25)14-5-3-13(4-6-14)21-16(19(22)23)11-15(20-21)12-2-7-17-18(10-12)27-9-8-26-17/h2-7,10-11H,8-9H2,1H3,(H,22,23).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 91871967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).