2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole

C42H42N4O — CID 153441092

About 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole

2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole (PubChem CID 153441092) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole.

Molecular Properties

• Compound Name: 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
• PubChem CID: 153441092
• Molecular Formula: C42H42N4O
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.34
• IUPAC Name: 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
• SMILES: CCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(CC)c(-c5ccccc5)c4CC)c3)cc1n2-c1cc(C)ccn1
• InChI: InChI=1S/C42H42N4O/c1-5-8-10-14-30-19-22-39-36(26-30)35-21-20-34(28-40(35)45(39)41-25-29(4)23-24-43-41)47-33-18-13-17-32(27-33)46-38(7-3)42(37(6-2)44-46)31-15-11-9-12-16-31/h9,11-13,15-28H,5-8,10,14H2,1-4H3
• InChIKey: HCYBPSRGODESCF-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole?

The IUPAC name of 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole (CID 153441092) is 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole.

What is the SMILES notation for 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole?

The canonical SMILES for 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole is CCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(CC)c(-c5ccccc5)c4CC)c3)cc1n2-c1cc(C)ccn1.

What is the InChIKey of 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole?

The InChIKey is HCYBPSRGODESCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-5-8-10-14-30-19-22-39-36(26-30)35-21-20-34(28-40(35)45(39)41-25-29(4)23-24-43-41)47-33-18-13-17-32(27-33)46-38(7-3)42(37(6-2)44-46)31-15-11-9-12-16-31/h9,11-13,15-28H,5-8,10,14H2,1-4H3.

What are the key properties of 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole?

2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole has a molecular weight of 618.83 g/mol, XLogP of 10.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole is sourced from PubChem (CID 153441092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).