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

C22H18Cl2N4O3 — CID 19443868

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

4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19443868) has the molecular formula C22H18Cl2N4O3 and a molecular weight of 457.32 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 19443868
• Molecular Formula: C22H18Cl2N4O3
• Molecular Weight: 457.32 g/mol
• Exact Mass: 456.08
• IUPAC Name: 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1onc(C(=O)Nc2ccc(Cn3cc(Cl)cn3)cc2)c1COc1ccc(Cl)cc1
• InChI: InChI=1S/C22H18Cl2N4O3/c1-14-20(13-30-19-8-4-16(23)5-9-19)21(27-31-14)22(29)26-18-6-2-15(3-7-18)11-28-12-17(24)10-25-28/h2-10,12H,11,13H2,1H3,(H,26,29)
• InChIKey: ZPQUTMPZQMALDW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.32
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19443868) is 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccc(Cn3cc(Cl)cn3)cc2)c1COc1ccc(Cl)cc1.

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

The InChIKey is ZPQUTMPZQMALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3/c1-14-20(13-30-19-8-4-16(23)5-9-19)21(27-31-14)22(29)26-18-6-2-15(3-7-18)11-28-12-17(24)10-25-28/h2-10,12H,11,13H2,1H3,(H,26,29).

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

4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 457.32 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenoxy)methyl]-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19443868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).