2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone

C19H19BrN2O2S — CID 126365456

IUPAC2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H19BrN2O2S/c1-14-11-19(24,16-7-9-17(20)10-8-16)22(21-14)18(23)13-25-12-15-5-3-2-4-6-15/h2-10,24H,11-13H2,1H3/t19-/m0/s1
InChIKeyPPDKEEKTZQYXBU-IBGZPJMESA-N
MW419.34 g/mol
LogP4.14
Rot. Bonds5

About 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone

2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (PubChem CID 126365456) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
PubChem CID126365456
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H19BrN2O2S/c1-14-11-19(24,16-7-9-17(20)10-8-16)22(21-14)18(23)13-25-12-15-5-3-2-4-6-15/h2-10,24H,11-13H2,1H3/t19-/m0/s1
InChIKeyPPDKEEKTZQYXBU-IBGZPJMESA-N
XLogP4.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (CID 126365456) is 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is PPDKEEKTZQYXBU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-14-11-19(24,16-7-9-17(20)10-8-16)22(21-14)18(23)13-25-12-15-5-3-2-4-6-15/h2-10,24H,11-13H2,1H3/t19-/m0/s1.
What are the key properties of 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 419.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 126365456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).