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

C19H19ClN2O2S — CID 2958073

IUPAC2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN2O2S/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
InChIKeyVOUMAFVQTRBPDK-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.03
Rot. Bonds5

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

2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (PubChem CID 2958073) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
PubChem CID2958073
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN2O2S/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
InChIKeyVOUMAFVQTRBPDK-UHFFFAOYSA-N
XLogP4.03
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2845040
1-[(benzylthio)acetyl]-5-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2954127
(4-Chloro-phenyl)-(3-ethyl-5-hydroxy-5-phenyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 2857540
1-[(benzylthio)acetyl]-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2956400
1-Benzoyl-5-(4-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-OL
CID 4662729
5-(4-chlorophenyl)-1-(3-phenylpropanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3112699
1-[5-(4-chlorophenyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 135065272
1-[5-(2-Chlorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 139083230
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050386
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 1118361
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 1118362
5-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3113599

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone (CID 2958073) is 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is VOUMAFVQTRBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/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.
What are the key properties of 2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone?
2-benzylsulfanyl-1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 374.89 g/mol, XLogP of 4.03, 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-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 2958073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).