3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile

C39H30N6O — CID 153415307

About 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile

3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile (PubChem CID 153415307) has the molecular formula C39H30N6O and a molecular weight of 598.71 g/mol. Its IUPAC name is 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile
• PubChem CID: 153415307
• Molecular Formula: C39H30N6O
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.25
• IUPAC Name: 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile
• SMILES: [C-]#[N+]CCc1c(-c2ccccc2)c(CCC#N)nn1-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1
• InChI: InChI=1S/C39H30N6O/c1-27-19-23-42-38(24-27)44-35-16-7-6-14-32(35)33-18-17-31(26-37(33)44)46-30-13-8-12-29(25-30)45-36(20-22-41-2)39(28-10-4-3-5-11-28)34(43-45)15-9-21-40/h3-8,10-14,16-19,23-26H,9,15,20,22H2,1H3
• InChIKey: FILQWAXDXANSNF-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 73.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile?

The IUPAC name of 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile (CID 153415307) is 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile.

What is the SMILES notation for 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile?

The canonical SMILES for 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile is [C-]#[N+]CCc1c(-c2ccccc2)c(CCC#N)nn1-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1.

What is the InChIKey of 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile?

The InChIKey is FILQWAXDXANSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6O/c1-27-19-23-42-38(24-27)44-35-16-7-6-14-32(35)33-18-17-31(26-37(33)44)46-30-13-8-12-29(25-30)45-36(20-22-41-2)39(28-10-4-3-5-11-28)34(43-45)15-9-21-40/h3-8,10-14,16-19,23-26H,9,15,20,22H2,1H3.

What are the key properties of 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile?

3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile has a molecular weight of 598.71 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-isocyanoethyl)-1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4-phenylpyrazol-3-yl]propanenitrile is sourced from PubChem (CID 153415307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).