4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one

C17H16N2OS — CID 66971062

IUPAC4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(Cc2c(-c3ccccc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C17H16N2OS/c1-21-14-9-7-12(8-10-14)11-15-16(18-19-17(15)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyKRNCIADBJSYYSI-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.68
Rot. Bonds4

About 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one

4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 66971062) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID66971062
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(Cc2c(-c3ccccc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C17H16N2OS/c1-21-14-9-7-12(8-10-14)11-15-16(18-19-17(15)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyKRNCIADBJSYYSI-UHFFFAOYSA-N
XLogP3.68
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one (CID 66971062) is 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one is CSc1ccc(Cc2c(-c3ccccc3)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is KRNCIADBJSYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-21-14-9-7-12(8-10-14)11-15-16(18-19-17(15)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20).
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one?
4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 296.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 66971062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).