2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol

C36H30N4O2S — CID 153415721

About 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol

2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol (PubChem CID 153415721) has the molecular formula C36H30N4O2S and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol.

Molecular Properties

• Compound Name: 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol
• PubChem CID: 153415721
• Molecular Formula: C36H30N4O2S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol
• SMILES: COc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCS)c1-c1ccccc1
• InChI: InChI=1S/C36H30N4O2S/c1-24-17-19-37-34(21-24)39-31-14-7-6-13-29(31)30-16-15-28(23-33(30)39)42-27-12-8-11-26(22-27)40-32(18-20-43)35(36(38-40)41-2)25-9-4-3-5-10-25/h3-17,19,21-23,43H,18,20H2,1-2H3
• InChIKey: HVHGSKICPMQNEV-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 54.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol?

The IUPAC name of 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol (CID 153415721) is 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol.

What is the SMILES notation for 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol?

The canonical SMILES for 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol is COc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCS)c1-c1ccccc1.

What is the InChIKey of 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol?

The InChIKey is HVHGSKICPMQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O2S/c1-24-17-19-37-34(21-24)39-31-14-7-6-13-29(31)30-16-15-28(23-33(30)39)42-27-12-8-11-26(22-27)40-32(18-20-43)35(36(38-40)41-2)25-9-4-3-5-10-25/h3-17,19,21-23,43H,18,20H2,1-2H3.

What are the key properties of 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol?

2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol has a molecular weight of 582.73 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methoxy-2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]ethanethiol is sourced from PubChem (CID 153415721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).