5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one

C15H12N2OS — CID 57298996

IUPAC5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(Sc3ccccc3)cc2)[nH][nH]1
InChIInChI=1S/C15H12N2OS/c18-15-10-14(16-17-15)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-10H,(H2,16,17,18)
InChIKeyVETWYDQHKZDIHW-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.52
Rot. Bonds3

About 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one

5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 57298996) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID57298996
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(Sc3ccccc3)cc2)[nH][nH]1
InChIInChI=1S/C15H12N2OS/c18-15-10-14(16-17-15)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-10H,(H2,16,17,18)
InChIKeyVETWYDQHKZDIHW-UHFFFAOYSA-N
XLogP3.52
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one (CID 57298996) is 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one is O=c1cc(-c2ccc(Sc3ccccc3)cc2)[nH][nH]1.
What is the InChIKey of 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is VETWYDQHKZDIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-15-10-14(16-17-15)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-10H,(H2,16,17,18).
What are the key properties of 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 268.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 57298996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).