2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C45H48N4O — CID 153415587

About 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153415587) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153415587
• Molecular Formula: C45H48N4O
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.38
• IUPAC Name: 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccc(-c2c(C(C)C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CCC(C)(C)C)cc1
• InChI: InChI=1S/C45H48N4O/c1-8-12-32-17-19-33(20-18-32)43-40(23-25-45(5,6)7)49(47-44(43)30(2)3)34-13-11-14-35(28-34)50-36-21-22-38-37-15-9-10-16-39(37)48(41(38)29-36)42-27-31(4)24-26-46-42/h9-11,13-22,24,26-30H,8,12,23,25H2,1-7H3
• InChIKey: DPCSVHQYMGWTSJ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• 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-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153415587) is 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCc1ccc(-c2c(C(C)C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CCC(C)(C)C)cc1.

What is the InChIKey of 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is DPCSVHQYMGWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-8-12-32-17-19-33(20-18-32)43-40(23-25-45(5,6)7)49(47-44(43)30(2)3)34-13-11-14-35(28-34)50-36-21-22-38-37-15-9-10-16-39(37)48(41(38)29-36)42-27-31(4)24-26-46-42/h9-11,13-22,24,26-30H,8,12,23,25H2,1-7H3.

What are the key properties of 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153415587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).