5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole

C24H22N2O2S — CID 127051691

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-29-20-10-7-17(8-11-20)22-16-21(25-26(22)19-5-3-2-4-6-19)18-9-12-23-24(15-18)28-14-13-27-23/h2-12,15,22H,13-14,16H2,1H3
InChIKeyBDHRYCUGUPCCDH-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.54
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 127051691) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID127051691
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCSc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-29-20-10-7-17(8-11-20)22-16-21(25-26(22)19-5-3-2-4-6-19)18-9-12-23-24(15-18)28-14-13-27-23/h2-12,15,22H,13-14,16H2,1H3
InChIKeyBDHRYCUGUPCCDH-UHFFFAOYSA-N
XLogP5.54
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (CID 127051691) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is CSc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is BDHRYCUGUPCCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-29-20-10-7-17(8-11-20)22-16-21(25-26(22)19-5-3-2-4-6-19)18-9-12-23-24(15-18)28-14-13-27-23/h2-12,15,22H,13-14,16H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 402.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 127051691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).