2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone

C19H20N2O2S — CID 2956400

IUPAC2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C19H20N2O2S/c1-15-12-19(23,17-10-6-3-7-11-17)21(20-15)18(22)14-24-13-16-8-4-2-5-9-16/h2-11,23H,12-14H2,1H3
InChIKeyBISLDCZTMTZXHV-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.37
Rot. Bonds5

About 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone

2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone (PubChem CID 2956400) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone
PubChem CID2956400
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone
SMILESCC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccccc2)C1
InChIInChI=1S/C19H20N2O2S/c1-15-12-19(23,17-10-6-3-7-11-17)21(20-15)18(22)14-24-13-16-8-4-2-5-9-16/h2-11,23H,12-14H2,1H3
InChIKeyBISLDCZTMTZXHV-UHFFFAOYSA-N
XLogP3.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone (CID 2956400) is 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone is CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccccc2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone?
The InChIKey is BISLDCZTMTZXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-15-12-19(23,17-10-6-3-7-11-17)21(20-15)18(22)14-24-13-16-8-4-2-5-9-16/h2-11,23H,12-14H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone?
2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone has a molecular weight of 340.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)ethanone is sourced from PubChem (CID 2956400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).