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

C41H40N4O2 — CID 153417537

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

2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417537) has the molecular formula C41H40N4O2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153417537
• Molecular Formula: C41H40N4O2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.32
• IUPAC Name: 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: COc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CC(C)C)c(C)c1
• InChI: InChI=1S/C41H40N4O2/c1-25(2)19-38-41(40-27(4)21-33(46-7)22-28(40)5)29(6)43-45(38)30-11-10-12-31(23-30)47-32-15-16-35-34-13-8-9-14-36(34)44(37(35)24-32)39-20-26(3)17-18-42-39/h8-18,20-25H,19H2,1-7H3
• InChIKey: XLNKKNGATZDLEB-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417537) is 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is COc1cc(C)c(-c2c(C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2CC(C)C)c(C)c1.

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

The InChIKey is XLNKKNGATZDLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O2/c1-25(2)19-38-41(40-27(4)21-33(46-7)22-28(40)5)29(6)43-45(38)30-11-10-12-31(23-30)47-32-15-16-35-34-13-8-9-14-36(34)44(37(35)24-32)39-20-26(3)17-18-42-39/h8-18,20-25H,19H2,1-7H3.

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

2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 620.80 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).