2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole

C46H50N4O2 — CID 153415650

About 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole

2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole (PubChem CID 153415650) has the molecular formula C46H50N4O2 and a molecular weight of 690.93 g/mol. Its IUPAC name is 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole
• PubChem CID: 153415650
• Molecular Formula: C46H50N4O2
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.39
• IUPAC Name: 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole
• SMILES: CCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(OC(C)C)ccn5)c4c3)cc(C(C)C)c2)c(C(C)(C)CC)c1-c1ccc(C)cc1
• InChI: InChI=1S/C46H50N4O2/c1-10-40-44(32-18-16-31(7)17-19-32)45(46(8,9)11-2)50(48-40)34-24-33(29(3)4)25-37(26-34)52-35-20-21-39-38-14-12-13-15-41(38)49(42(39)27-35)43-28-36(22-23-47-43)51-30(5)6/h12-30H,10-11H2,1-9H3
• InChIKey: IKXLEENIRXCFNU-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole (CID 153415650) is 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole is CCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(OC(C)C)ccn5)c4c3)cc(C(C)C)c2)c(C(C)(C)CC)c1-c1ccc(C)cc1.

What is the InChIKey of 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole?

The InChIKey is IKXLEENIRXCFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O2/c1-10-40-44(32-18-16-31(7)17-19-32)45(46(8,9)11-2)50(48-40)34-24-33(29(3)4)25-37(26-34)52-35-20-21-39-38-14-12-13-15-41(38)49(42(39)27-35)43-28-36(22-23-47-43)51-30(5)6/h12-30H,10-11H2,1-9H3.

What are the key properties of 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole?

2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole has a molecular weight of 690.93 g/mol, XLogP of 12.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-ethyl-5-(2-methylbutan-2-yl)-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yloxy-2-pyridinyl)carbazole is sourced from PubChem (CID 153415650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).