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

C22H17Cl3N4O3 — CID 19443446

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

4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19443446) has the molecular formula C22H17Cl3N4O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 19443446
• Molecular Formula: C22H17Cl3N4O3
• Molecular Weight: 491.76 g/mol
• Exact Mass: 490.04
• IUPAC Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1onc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1COc1ccccc1Cl
• InChI: InChI=1S/C22H17Cl3N4O3/c1-13-16(12-31-19-5-3-2-4-17(19)24)21(28-32-13)22(30)26-20-8-9-29(27-20)11-14-6-7-15(23)10-18(14)25/h2-10H,11-12H2,1H3,(H,26,27,30)
• InChIKey: NFKMVIDWSSSQDP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19443446) is 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1COc1ccccc1Cl.

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

The InChIKey is NFKMVIDWSSSQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O3/c1-13-16(12-31-19-5-3-2-4-17(19)24)21(28-32-13)22(30)26-20-8-9-29(27-20)11-14-6-7-15(23)10-18(14)25/h2-10H,11-12H2,1H3,(H,26,27,30).

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

4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 491.76 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19443446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).