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

C40H38N4O — CID 153442440

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole (PubChem CID 153442440) has the molecular formula C40H38N4O and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
• PubChem CID: 153442440
• Molecular Formula: C40H38N4O
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.30
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
• SMILES: CCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
• InChI: InChI=1S/C40H38N4O/c1-5-6-8-12-30-17-20-37-36(24-30)35-19-18-34(26-38(35)43(37)39-23-27(2)21-22-41-39)45-33-16-11-15-32(25-33)44-29(4)40(28(3)42-44)31-13-9-7-10-14-31/h7,9-11,13-26H,5-6,8,12H2,1-4H3
• InChIKey: MKPZAIAPMHTEBQ-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	10.48
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-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole (CID 153442440) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole.

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

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole is CCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1.

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

The InChIKey is MKPZAIAPMHTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O/c1-5-6-8-12-30-17-20-37-36(24-30)35-19-18-34(26-38(35)43(37)39-23-27(2)21-22-41-39)45-33-16-11-15-32(25-33)44-29(4)40(28(3)42-44)31-13-9-7-10-14-31/h7,9-11,13-26H,5-6,8,12H2,1-4H3.

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole has a molecular weight of 590.77 g/mol, XLogP of 10.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole is sourced from PubChem (CID 153442440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).