(Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C28H21N3O2 — CID 1481863

About (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 1481863) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 1481863
• Molecular Formula: C28H21N3O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.16
• IUPAC Name: (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H21N3O2/c29-16-23(21-11-12-26-27(15-21)33-18-32-26)14-24-17-31(25-7-2-1-3-8-25)30-28(24)22-10-9-19-5-4-6-20(19)13-22/h1-3,7-15,17H,4-6,18H2/b23-14+
• InChIKey: HMVJMPLMHHYUCV-OEAKJJBVSA-N
• XLogP: 5.82
• TPSA: 60.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 1481863) is (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2.

What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is HMVJMPLMHHYUCV-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H21N3O2/c29-16-23(21-11-12-26-27(15-21)33-18-32-26)14-24-17-31(25-7-2-1-3-8-25)30-28(24)22-10-9-19-5-4-6-20(19)13-22/h1-3,7-15,17H,4-6,18H2/b23-14+.

What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

(Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 431.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 1481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).