2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

C47H52N4O — CID 153416407

About 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 153416407) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 153416407
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)C)c2)c1CCC(C)C
• InChI: InChI=1S/C47H52N4O/c1-29(2)17-20-43-47(46-32(7)13-12-14-33(46)8)34(9)49-51(43)37-25-36(31(5)6)26-39(27-37)52-38-18-19-41-40-15-10-11-16-42(40)50(44(41)28-38)45-24-35(21-22-48-45)23-30(3)4/h10-16,18-19,21-22,24-31H,17,20,23H2,1-9H3
• InChIKey: IFVMTQZOYQTGFS-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 153416407) is 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)C)c2)c1CCC(C)C.

What is the InChIKey of 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The InChIKey is IFVMTQZOYQTGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-29(2)17-20-43-47(46-32(7)13-12-14-33(46)8)34(9)49-51(43)37-25-36(31(5)6)26-39(27-37)52-38-18-19-41-40-15-10-11-16-42(40)50(44(41)28-38)45-24-35(21-22-48-45)23-30(3)4/h10-16,18-19,21-22,24-31H,17,20,23H2,1-9H3.

What are the key properties of 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153416407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).