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

C23H22N2OS — CID 46888128

IUPAC5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3ccccc3)C(c3ccc(SC)cc3)C2)cc1
InChIInChI=1S/C23H22N2OS/c1-26-20-12-8-17(9-13-20)22-16-23(18-10-14-21(27-2)15-11-18)25(24-22)19-6-4-3-5-7-19/h3-15,23H,16H2,1-2H3
InChIKeyZCKJJYLNUDINKF-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.77
Rot. Bonds5

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

5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 46888128) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID46888128
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3ccccc3)C(c3ccc(SC)cc3)C2)cc1
InChIInChI=1S/C23H22N2OS/c1-26-20-12-8-17(9-13-20)22-16-23(18-10-14-21(27-2)15-11-18)25(24-22)19-6-4-3-5-7-19/h3-15,23H,16H2,1-2H3
InChIKeyZCKJJYLNUDINKF-UHFFFAOYSA-N
XLogP5.77
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole (CID 46888128) is 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is COc1ccc(C2=NN(c3ccccc3)C(c3ccc(SC)cc3)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is ZCKJJYLNUDINKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-26-20-12-8-17(9-13-20)22-16-23(18-10-14-21(27-2)15-11-18)25(24-22)19-6-4-3-5-7-19/h3-15,23H,16H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole?
5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 374.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 46888128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).