(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C27H17N5O — CID 6146862

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H17N5O/c28-16-19(27-29-22-11-5-6-12-23(22)30-27)14-20-17-32(21-9-2-1-3-10-21)31-26(20)25-15-18-8-4-7-13-24(18)33-25/h1-15,17H,(H,29,30)/b19-14+
InChIKeyDTCXFVNEUDHVEB-XMHGGMMESA-N
MW427.47 g/mol
LogP6.23
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 6146862) has the molecular formula C27H17N5O and a molecular weight of 427.47 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID6146862
Molecular FormulaC27H17N5O
Molecular Weight427.47 g/mol
Exact Mass427.14
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H17N5O/c28-16-19(27-29-22-11-5-6-12-23(22)30-27)14-20-17-32(21-9-2-1-3-10-21)31-26(20)25-15-18-8-4-7-13-24(18)33-25/h1-15,17H,(H,29,30)/b19-14+
InChIKeyDTCXFVNEUDHVEB-XMHGGMMESA-N
XLogP6.23
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Benzofuran-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10471957
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile
CID 134611728
N-[4-(5-furan-2-yl-3-methyl-1h-pyrazol-4-yl)butyl]-n-methyl-7h-purin-6-amine
CID 46238526
4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-(2-aminophenyl)benzamide
CID 168270437
(E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 168286648
4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide
CID 168289182
N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-2-amine
CID 16187303
4-[5-[3-ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide
CID 71455766
4-[5-[3-Ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridyl)methyl]benzimidazol-2-yl]benzamide
CID 71457554
4-[5-[3-Ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-1-(3-pyridylmethyl)benzimidazol-2-yl]benzamide
CID 71459439
5-[[5-[3-ethyl-5-(5-methyl-2-furyl)pyrazol-1-yl]-2-(2-hydroxyphenyl)benzimidazol-1-yl]methyl]-1H-pyridin-2-one
CID 136252877
4-[4-[4-(5-Methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
CID 164612264

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 6146862) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is DTCXFVNEUDHVEB-XMHGGMMESA-N. The full InChI is InChI=1S/C27H17N5O/c28-16-19(27-29-22-11-5-6-12-23(22)30-27)14-20-17-32(21-9-2-1-3-10-21)31-26(20)25-15-18-8-4-7-13-24(18)33-25/h1-15,17H,(H,29,30)/b19-14+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 427.47 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 6146862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).