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

C45H48N4O — CID 153416798

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

2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153416798) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 153416798
• Molecular Formula: C45H48N4O
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.38
• IUPAC Name: 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)C)c2)c1CC(C)C
• InChI: InChI=1S/C45H48N4O/c1-27(2)21-42-45(44-30(7)13-12-14-31(44)8)32(9)47-49(42)35-22-34(29(5)6)23-37(25-35)50-36-17-18-39-38-15-10-11-16-40(38)48(41(39)26-36)43-24-33(28(3)4)19-20-46-43/h10-20,22-29H,21H2,1-9H3
• InChIKey: OICWGLURWVBZPZ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	12.19
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-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153416798) is 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)C)c2)c1CC(C)C.

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

The InChIKey is OICWGLURWVBZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-27(2)21-42-45(44-30(7)13-12-14-31(44)8)32(9)47-49(42)35-22-34(29(5)6)23-37(25-35)50-36-17-18-39-38-15-10-11-16-40(38)48(41(39)26-36)43-24-33(28(3)4)19-20-46-43/h10-20,22-29H,21H2,1-9H3.

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

2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.19, 9 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-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).