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

C47H52N4O — CID 153415915

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

2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153415915) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• PubChem CID: 153415915
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5CCC(C)C)c4)cc32)c1
• InChI: InChI=1S/C47H52N4O/c1-10-13-35-20-21-48-45(24-35)50-42-15-12-11-14-40(42)41-18-17-38(28-44(41)50)52-39-26-36(30(4)5)25-37(27-39)51-43(19-16-29(2)3)47(34(9)49-51)46-32(7)22-31(6)23-33(46)8/h11-12,14-15,17-18,20-30H,10,13,16,19H2,1-9H3
• InChIKey: JAVAZAXKKFCADY-UHFFFAOYSA-N
• XLogP: 12.72
• 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	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153415915) is 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5CCC(C)C)c4)cc32)c1.

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

The InChIKey is JAVAZAXKKFCADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-10-13-35-20-21-48-45(24-35)50-42-15-12-11-14-40(42)41-18-17-38(28-44(41)50)52-39-26-36(30(4)5)25-37(27-39)51-43(19-16-29(2)3)47(34(9)49-51)46-32(7)22-31(6)23-33(46)8/h11-12,14-15,17-18,20-30H,10,13,16,19H2,1-9H3.

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

2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153415915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).