2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C44H50N4O — CID 159335728

About 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 159335728) has the molecular formula C44H50N4O and a molecular weight of 650.91 g/mol. Its IUPAC name is 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 159335728
• Molecular Formula: C44H50N4O
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.40
• IUPAC Name: 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: CCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)cc(C(C)C)c2)c(CCC)c1[C@@H]1C(C)=CCC[C@@H]1C
• InChI: InChI=1S/C44H50N4O/c1-8-13-38-44(43-30(6)15-12-16-31(43)7)40(14-9-2)48(46-38)33-24-32(28(3)4)25-35(26-33)49-34-19-20-37-36-17-10-11-18-39(36)47(41(37)27-34)42-23-29(5)21-22-45-42/h10-11,15,17-28,31,43H,8-9,12-14,16H2,1-7H3/t31-,43+/m0/s1
• InChIKey: AQZKMSGYIFBKOF-YHKJHBKNSA-N
• XLogP: 11.95
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 159335728) is 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)cc(C(C)C)c2)c(CCC)c1[C@@H]1C(C)=CCC[C@@H]1C.

What is the InChIKey of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is AQZKMSGYIFBKOF-YHKJHBKNSA-N. The full InChI is InChI=1S/C44H50N4O/c1-8-13-38-44(43-30(6)15-12-16-31(43)7)40(14-9-2)48(46-38)33-24-32(28(3)4)25-35(26-33)49-34-19-20-37-36-17-10-11-18-39(36)47(41(37)27-34)42-23-29(5)21-22-45-42/h10-11,15,17-28,31,43H,8-9,12-14,16H2,1-7H3/t31-,43+/m0/s1.

What are the key properties of 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 650.91 g/mol, XLogP of 11.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dipropylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 159335728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).