5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

C22H21ClN6O2 — CID 89143223

About 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 89143223) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 89143223
• Molecular Formula: C22H21ClN6O2
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.14
• IUPAC Name: 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• SMILES: CNC(=O)c1nnc(-c2ccc(Cc3c(C)nn(-c4ccc(N)c(Cl)c4)c3C)cc2)o1
• InChI: InChI=1S/C22H21ClN6O2/c1-12-17(13(2)29(28-12)16-8-9-19(24)18(23)11-16)10-14-4-6-15(7-5-14)21-26-27-22(31-21)20(30)25-3/h4-9,11H,10,24H2,1-3H3,(H,25,30)
• InChIKey: IXZHFVKDVGLEQO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 111.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide (CID 89143223) is 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide is CNC(=O)c1nnc(-c2ccc(Cc3c(C)nn(-c4ccc(N)c(Cl)c4)c3C)cc2)o1.

What is the InChIKey of 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is IXZHFVKDVGLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-12-17(13(2)29(28-12)16-8-9-19(24)18(23)11-16)10-14-4-6-15(7-5-14)21-26-27-22(31-21)20(30)25-3/h4-9,11H,10,24H2,1-3H3,(H,25,30).

What are the key properties of 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide?

5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 89143223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).