(E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one

C27H18N4O2 — CID 175678372

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2cc3ccccc3o2)n(-c2ccccc2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H18N4O2/c32-24(27-28-21-11-5-6-12-22(21)29-27)15-14-19-17-23(31(30-19)20-9-2-1-3-10-20)26-16-18-8-4-7-13-25(18)33-26/h1-17H,(H,28,29)/b15-14+
InChIKeyICEVHRFAXLNZBW-CCEZHUSRSA-N
MW430.47 g/mol
LogP6.06
Rot. Bonds5

About (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one

(E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one (PubChem CID 175678372) has the molecular formula C27H18N4O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one
PubChem CID175678372
Molecular FormulaC27H18N4O2
Molecular Weight430.47 g/mol
Exact Mass430.14
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2cc3ccccc3o2)n(-c2ccccc2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H18N4O2/c32-24(27-28-21-11-5-6-12-22(21)29-27)15-14-19-17-23(31(30-19)20-9-2-1-3-10-20)26-16-18-8-4-7-13-25(18)33-26/h1-17H,(H,28,29)/b15-14+
InChIKeyICEVHRFAXLNZBW-CCEZHUSRSA-N
XLogP6.06
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one (CID 175678372) is (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one is O=C(/C=C/c1cc(-c2cc3ccccc3o2)n(-c2ccccc2)n1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one?
The InChIKey is ICEVHRFAXLNZBW-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H18N4O2/c32-24(27-28-21-11-5-6-12-22(21)29-27)15-14-19-17-23(31(30-19)20-9-2-1-3-10-20)26-16-18-8-4-7-13-25(18)33-26/h1-17H,(H,28,29)/b15-14+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one has a molecular weight of 430.47 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-benzimidazol-2-yl)-3-[5-(1-benzofuran-2-yl)-1-phenylpyrazol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 175678372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).