5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole

C24H24N2OS — CID 46888127

IUPAC5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccccc3)C(c3ccc(SC)cc3)C2)cc1
InChIInChI=1S/C24H24N2OS/c1-3-27-21-13-9-18(10-14-21)23-17-24(19-11-15-22(28-2)16-12-19)26(25-23)20-7-5-4-6-8-20/h4-16,24H,3,17H2,1-2H3
InChIKeyDXCJHOZMYIAJHV-UHFFFAOYSA-N
MW388.54 g/mol
LogP6.16
Rot. Bonds6

About 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole

5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 46888127) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID46888127
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccccc3)C(c3ccc(SC)cc3)C2)cc1
InChIInChI=1S/C24H24N2OS/c1-3-27-21-13-9-18(10-14-21)23-17-24(19-11-15-22(28-2)16-12-19)26(25-23)20-7-5-4-6-8-20/h4-16,24H,3,17H2,1-2H3
InChIKeyDXCJHOZMYIAJHV-UHFFFAOYSA-N
XLogP6.16
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (CID 46888127) is 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is CCOc1ccc(C2=NN(c3ccccc3)C(c3ccc(SC)cc3)C2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is DXCJHOZMYIAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-3-27-21-13-9-18(10-14-21)23-17-24(19-11-15-22(28-2)16-12-19)26(25-23)20-7-5-4-6-8-20/h4-16,24H,3,17H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 388.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 46888127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).