5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde

C26H26N6O6 — CID 118731465

About 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde

5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 118731465) has the molecular formula C26H26N6O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde
• PubChem CID: 118731465
• Molecular Formula: C26H26N6O6
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.19
• IUPAC Name: 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde
• SMILES: COc1ccc(C2=NN(C=O)C(c3ccc(Oc4nc5c(c(=O)n(C)c(=O)n5C)n4C)c(OC)c3)C2)cc1
• InChI: InChI=1S/C26H26N6O6/c1-29-22-23(30(2)26(35)31(3)24(22)34)27-25(29)38-20-11-8-16(12-21(20)37-5)19-13-18(28-32(19)14-33)15-6-9-17(36-4)10-7-15/h6-12,14,19H,13H2,1-5H3
• InChIKey: UBCGYBSYGKIZPM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 122.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde?

The IUPAC name of 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde (CID 118731465) is 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde.

What is the SMILES notation for 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde?

The canonical SMILES for 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde is COc1ccc(C2=NN(C=O)C(c3ccc(Oc4nc5c(c(=O)n(C)c(=O)n5C)n4C)c(OC)c3)C2)cc1.

What is the InChIKey of 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde?

The InChIKey is UBCGYBSYGKIZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O6/c1-29-22-23(30(2)26(35)31(3)24(22)34)27-25(29)38-20-11-8-16(12-21(20)37-5)19-13-18(28-32(19)14-33)15-6-9-17(36-4)10-7-15/h6-12,14,19H,13H2,1-5H3.

What are the key properties of 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde?

5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 518.53 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 118731465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).