3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde

C36H29N5O2 — CID 101411585

About 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde

3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 101411585) has the molecular formula C36H29N5O2 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde
• PubChem CID: 101411585
• Molecular Formula: C36H29N5O2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.23
• IUPAC Name: 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde
• SMILES: CCCCn1c2ccc(-c3nn(-c4ccccc4)cc3C=O)cc2c2cc(-c3nn(-c4ccccc4)cc3C=O)ccc21
• InChI: InChI=1S/C36H29N5O2/c1-2-3-18-39-33-16-14-25(35-27(23-42)21-40(37-35)29-10-6-4-7-11-29)19-31(33)32-20-26(15-17-34(32)39)36-28(24-43)22-41(38-36)30-12-8-5-9-13-30/h4-17,19-24H,2-3,18H2,1H3
• InChIKey: XBIRKVSTPHHYSA-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 74.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde?

The IUPAC name of 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde (CID 101411585) is 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde.

What is the SMILES notation for 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde?

The canonical SMILES for 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde is CCCCn1c2ccc(-c3nn(-c4ccccc4)cc3C=O)cc2c2cc(-c3nn(-c4ccccc4)cc3C=O)ccc21.

What is the InChIKey of 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde?

The InChIKey is XBIRKVSTPHHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O2/c1-2-3-18-39-33-16-14-25(35-27(23-42)21-40(37-35)29-10-6-4-7-11-29)19-31(33)32-20-26(15-17-34(32)39)36-28(24-43)22-41(38-36)30-12-8-5-9-13-30/h4-17,19-24H,2-3,18H2,1H3.

What are the key properties of 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde?

3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 563.66 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 101411585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).