5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one

C30H27N7O2S — CID 166600590

About 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600590) has the molecular formula C30H27N7O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 166600590
• Molecular Formula: C30H27N7O2S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one
• SMILES: CSc1ccccc1-n1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)nn1
• InChI: InChI=1S/C30H27N7O2S/c1-19-26(29(38)36(32-19)21-12-6-4-7-13-21)28(23-18-35(34-31-23)24-16-10-11-17-25(24)40-3)27-20(2)33-37(30(27)39)22-14-8-5-9-15-22/h4-18,28,32-33H,1-3H3
• InChIKey: DKCGWLOUXBNWDP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one (CID 166600590) is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one is CSc1ccccc1-n1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)nn1.

What is the InChIKey of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?

The InChIKey is DKCGWLOUXBNWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S/c1-19-26(29(38)36(32-19)21-12-6-4-7-13-21)28(23-18-35(34-31-23)24-16-10-11-17-25(24)40-3)27-20(2)33-37(30(27)39)22-14-8-5-9-15-22/h4-18,28,32-33H,1-3H3.

What are the key properties of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 549.66 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 166600590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).