2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide

C21H19ClN6O2S — CID 50760831

IUPAC2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
SMILESCSc1nn(CC(=O)Nc2ccc(Cl)cc2)c(N)c1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C21H19ClN6O2S/c1-12-4-3-5-13(10-12)19-25-20(30-27-19)17-18(23)28(26-21(17)31-2)11-16(29)24-15-8-6-14(22)7-9-15/h3-10H,11,23H2,1-2H3,(H,24,29)
InChIKeyGFVLVHOIGBMMAB-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.50
Rot. Bonds6

About 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide

2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 50760831) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
PubChem CID50760831
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
SMILESCSc1nn(CC(=O)Nc2ccc(Cl)cc2)c(N)c1-c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C21H19ClN6O2S/c1-12-4-3-5-13(10-12)19-25-20(30-27-19)17-18(23)28(26-21(17)31-2)11-16(29)24-15-8-6-14(22)7-9-15/h3-10H,11,23H2,1-2H3,(H,24,29)
InChIKeyGFVLVHOIGBMMAB-UHFFFAOYSA-N
XLogP4.50
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
CID 50760671
2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50761108
2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50760815
2-[5-amino-3-methylsulfanyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50760774
2-[5-amino-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 50760709
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 27536593
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-phenylacetamide
CID 42585182
2-[5-amino-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 42585316
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 53209729
2-[5-amino-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 27536895
2-[5-amino-4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 42585222
2-[5-amino-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94117926

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide (CID 50760831) is 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide is CSc1nn(CC(=O)Nc2ccc(Cl)cc2)c(N)c1-c1nc(-c2cccc(C)c2)no1.
What is the InChIKey of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is GFVLVHOIGBMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-12-4-3-5-13(10-12)19-25-20(30-27-19)17-18(23)28(26-21(17)31-2)11-16(29)24-15-8-6-14(22)7-9-15/h3-10H,11,23H2,1-2H3,(H,24,29).
What are the key properties of 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide?
2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 454.94 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 50760831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).