acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile

C28H21Cl2N5O2 — CID 171155146

About acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile

acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 171155146) has the molecular formula C28H21Cl2N5O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 171155146
• Molecular Formula: C28H21Cl2N5O2
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.11
• IUPAC Name: acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: CC(=O)O.N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H17Cl2N5.C2H4O2/c27-21-11-10-18(22(28)13-21)15-33-16-20(25(32-33)17-6-2-1-3-7-17)12-19(14-29)26-30-23-8-4-5-9-24(23)31-26;1-2(3)4/h1-13,16H,15H2,(H,30,31);1H3,(H,3,4)
• InChIKey: NMEKNCDKFOMEHM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
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 acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile (CID 171155146) is acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile is CC(=O)O.N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1nc2ccccc2[nH]1.

What is the InChIKey of acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is NMEKNCDKFOMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N5.C2H4O2/c27-21-11-10-18(22(28)13-21)15-33-16-20(25(32-33)17-6-2-1-3-7-17)12-19(14-29)26-30-23-8-4-5-9-24(23)31-26;1-2(3)4/h1-13,16H,15H2,(H,30,31);1H3,(H,3,4).

What are the key properties of acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile?

acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 530.42 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 171155146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).