3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C21H18ClN5O2 — CID 20931812

IUPAC3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(-c3cn(-c4ccccc4Cl)nc3C)no2)c1
InChIInChI=1S/C21H18ClN5O2/c1-13-6-5-7-15(10-13)11-23-20(28)21-24-19(26-29-21)16-12-27(25-14(16)2)18-9-4-3-8-17(18)22/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyRNTVHFJVNLTWLI-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.12
Rot. Bonds5

About 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931812) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931812
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(-c3cn(-c4ccccc4Cl)nc3C)no2)c1
InChIInChI=1S/C21H18ClN5O2/c1-13-6-5-7-15(10-13)11-23-20(28)21-24-19(26-29-21)16-12-27(25-14(16)2)18-9-4-3-8-17(18)22/h3-10,12H,11H2,1-2H3,(H,23,28)
InChIKeyRNTVHFJVNLTWLI-UHFFFAOYSA-N
XLogP4.12
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931806
N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931756
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931843
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931834
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104936
2,6-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 159197280
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
N-(1-benzylpiperidin-4-yl)-3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931840
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46055736
3-N-(2-chlorophenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054323

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 20931812) is 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(CNC(=O)c2nc(-c3cn(-c4ccccc4Cl)nc3C)no2)c1.
What is the InChIKey of 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RNTVHFJVNLTWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-13-6-5-7-15(10-13)11-23-20(28)21-24-19(26-29-21)16-12-27(25-14(16)2)18-9-4-3-8-17(18)22/h3-10,12H,11H2,1-2H3,(H,23,28).
What are the key properties of 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).