N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide

C23H21ClN4O3 — CID 136589669

About N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide

N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 136589669) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 136589669
• Molecular Formula: C23H21ClN4O3
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.13
• IUPAC Name: N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H21ClN4O3/c1-14-19(23(28(3)26-14)30-18-11-9-17(24)10-12-18)21-20(15(2)31-27-21)22(29)25-13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,25,29)
• InChIKey: CFOQCRQWAVUBBZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 136589669) is N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is CFOQCRQWAVUBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14-19(23(28(3)26-14)30-18-11-9-17(24)10-12-18)21-20(15(2)31-27-21)22(29)25-13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,25,29).

What are the key properties of N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide?

N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 136589669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).