1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide

C48H54Cl2N6O8 — CID 158138216

About 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158138216) has the molecular formula C48H54Cl2N6O8 and a molecular weight of 913.90 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158138216
• Molecular Formula: C48H54Cl2N6O8
• Molecular Weight: 913.90 g/mol
• Exact Mass: 912.34
• IUPAC Name: 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
• SMILES: COc1cc(C=O)ccc1NC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCC(C)C)n1.COc1cc(CO)ccc1NC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCC(C)C)n1
• InChI: InChI=1S/C24H28ClN3O4.C24H26ClN3O4/c2*1-15(2)14-32-22-8-6-19(25)11-18(22)12-28-16(3)9-21(27-28)24(30)26-20-7-5-17(13-29)10-23(20)31-4/h5-11,15,29H,12-14H2,1-4H3,(H,26,30);5-11,13,15H,12,14H2,1-4H3,(H,26,30)
• InChIKey: FTPOWEJKPIXFBH-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 168.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.90
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide (CID 158138216) is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide is COc1cc(C=O)ccc1NC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCC(C)C)n1.COc1cc(CO)ccc1NC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCC(C)C)n1.

What is the InChIKey of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is FTPOWEJKPIXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4.C24H26ClN3O4/c2*1-15(2)14-32-22-8-6-19(25)11-18(22)12-28-16(3)9-21(27-28)24(30)26-20-7-5-17(13-29)10-23(20)31-4/h5-11,15,29H,12-14H2,1-4H3,(H,26,30);5-11,13,15H,12,14H2,1-4H3,(H,26,30).

What are the key properties of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide?

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 913.90 g/mol, XLogP of 9.68, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158138216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).