5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole

C22H21ClN4O3S — CID 60531081

IUPAC5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CS(=O)(=O)Cc3c(C)nn(Cc4ccccc4)c3Cl)n2)c1
InChIInChI=1S/C22H21ClN4O3S/c1-15-7-6-10-18(11-15)22-24-20(30-26-22)14-31(28,29)13-19-16(2)25-27(21(19)23)12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3
InChIKeyNPWUCUGEXHDLMQ-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.37
Rot. Bonds7

About 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole

5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 60531081) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID60531081
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CS(=O)(=O)Cc3c(C)nn(Cc4ccccc4)c3Cl)n2)c1
InChIInChI=1S/C22H21ClN4O3S/c1-15-7-6-10-18(11-15)22-24-20(30-26-22)14-31(28,29)13-19-16(2)25-27(21(19)23)12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3
InChIKeyNPWUCUGEXHDLMQ-UHFFFAOYSA-N
XLogP4.37
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531583
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 53131113
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726
3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47035268
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 94820997
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 27372312
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16563922
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 60531081) is 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2noc(CS(=O)(=O)Cc3c(C)nn(Cc4ccccc4)c3Cl)n2)c1.
What is the InChIKey of 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is NPWUCUGEXHDLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-15-7-6-10-18(11-15)22-24-20(30-26-22)14-31(28,29)13-19-16(2)25-27(21(19)23)12-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3.
What are the key properties of 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 456.96 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 60531081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).