2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

C22H24ClN3O — CID 143770026

About 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (PubChem CID 143770026) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
• PubChem CID: 143770026
• Molecular Formula: C22H24ClN3O
• Molecular Weight: 381.91 g/mol
• Exact Mass: 381.16
• IUPAC Name: 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
• SMILES: C=C/C(Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C)=C(\C=C)C(C)(C)O
• InChI: InChI=1S/C22H24ClN3O/c1-7-16(19(8-2)22(5,6)27)13-26-15(4)21(14(3)25-26)17-9-10-18(12-24)20(23)11-17/h7-11,27H,1-2,13H2,3-6H3/b19-16-
• InChIKey: VPZODTARMBHMSK-MNDPQUGUSA-N
• XLogP: 5.13
• TPSA: 61.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.91
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (CID 143770026) is 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is C=C/C(Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C)=C(\C=C)C(C)(C)O.

What is the InChIKey of 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

The InChIKey is VPZODTARMBHMSK-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-7-16(19(8-2)22(5,6)27)13-26-15(4)21(14(3)25-26)17-9-10-18(12-24)20(23)11-17/h7-11,27H,1-2,13H2,3-6H3/b19-16-.

What are the key properties of 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?

2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile has a molecular weight of 381.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143770026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).