N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C33H28N4O3 — CID 158071661

About N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 158071661) has the molecular formula C33H28N4O3 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
• PubChem CID: 158071661
• Molecular Formula: C33H28N4O3
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
• SMILES: [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3cccc(OCc4ccccc4)c3C)c2)c1
• InChI: InChI=1S/C33H28N4O3/c1-22-18-30(37(36-22)28-15-8-13-26(20-28)34-3)33(39)35-27-14-7-12-25(19-27)32(38)29-16-9-17-31(23(29)2)40-21-24-10-5-4-6-11-24/h4-20,32,38H,21H2,1-2H3,(H,35,39)
• InChIKey: DKGFMYXWHWUVBZ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 80.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 158071661) is N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3cccc(OCc4ccccc4)c3C)c2)c1.

What is the InChIKey of N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

The InChIKey is DKGFMYXWHWUVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3/c1-22-18-30(37(36-22)28-15-8-13-26(20-28)34-3)33(39)35-27-14-7-12-25(19-27)32(38)29-16-9-17-31(23(29)2)40-21-24-10-5-4-6-11-24/h4-20,32,38H,21H2,1-2H3,(H,35,39).

What are the key properties of N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?

N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158071661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).