3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

C24H20N2O5S — CID 11487702

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S/c1-32(27,28)21-10-7-19(8-11-21)26-22(17-5-3-2-4-6-17)13-18(25-26)15-29-20-9-12-23-24(14-20)31-16-30-23/h2-14H,15-16H2,1H3
InChIKeyBVHCPVREOGFUNX-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.25
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole

3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (PubChem CID 11487702) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
PubChem CID11487702
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S/c1-32(27,28)21-10-7-19(8-11-21)26-22(17-5-3-2-4-6-17)13-18(25-26)15-29-20-9-12-23-24(14-20)31-16-30-23/h2-14H,15-16H2,1H3
InChIKeyBVHCPVREOGFUNX-UHFFFAOYSA-N
XLogP4.25
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole (CID 11487702) is 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
The InChIKey is BVHCPVREOGFUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-32(27,28)21-10-7-19(8-11-21)26-22(17-5-3-2-4-6-17)13-18(25-26)15-29-20-9-12-23-24(14-20)31-16-30-23/h2-14H,15-16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole?
3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole has a molecular weight of 448.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-1-(4-methylsulfonylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11487702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).