3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

C18H18N2O4S — CID 3437278

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-3-5-13(6-4-12)15-10-16(20(19-15)25(2,21)22)14-7-8-17-18(9-14)24-11-23-17/h3-9,16H,10-11H2,1-2H3
InChIKeyNCISHZUBYKBAOU-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.83
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole

3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (PubChem CID 3437278) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
PubChem CID3437278
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C18H18N2O4S/c1-12-3-5-13(6-4-12)15-10-16(20(19-15)25(2,21)22)14-7-8-17-18(9-14)24-11-23-17/h3-9,16H,10-11H2,1-2H3
InChIKeyNCISHZUBYKBAOU-UHFFFAOYSA-N
XLogP2.83
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole (CID 3437278) is 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
The InChIKey is NCISHZUBYKBAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-3-5-13(6-4-12)15-10-16(20(19-15)25(2,21)22)14-7-8-17-18(9-14)24-11-23-17/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole has a molecular weight of 358.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 3437278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).