3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C29H26N4O4 — CID 68708302

About 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 68708302) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 68708302
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)cc1OCc1ccccc1
• InChI: InChI=1S/C29H26N4O4/c1-36-27-14-13-22(16-28(27)37-19-20-8-3-2-4-9-20)31-29(35)33-25(23-11-5-6-12-26(23)34)17-24(32-33)21-10-7-15-30-18-21/h2-16,18,25,34H,17,19H2,1H3,(H,31,35)
• InChIKey: RKTQTTSZPIGJGI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 68708302) is 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is COc1ccc(NC(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)cc1OCc1ccccc1.

What is the InChIKey of 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is RKTQTTSZPIGJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-36-27-14-13-22(16-28(27)37-19-20-8-3-2-4-9-20)31-29(35)33-25(23-11-5-6-12-26(23)34)17-24(32-33)21-10-7-15-30-18-21/h2-16,18,25,34H,17,19H2,1H3,(H,31,35).

What are the key properties of 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?

3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyphenyl)-N-(4-methoxy-3-phenylmethoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 68708302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).