2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole

C24H17N5O — CID 122447575

IUPAC2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole
SMILESc1ccc(Cn2cc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cn2)cc1
InChIInChI=1S/C24H17N5O/c1-2-6-16(7-3-1)14-29-15-18(13-25-29)17-10-11-21-22(12-17)30-24(28-21)23-26-19-8-4-5-9-20(19)27-23/h1-13,15H,14H2,(H,26,27)
InChIKeyGKUDAWUOESPIOM-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.28
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole

2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole (PubChem CID 122447575) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole
PubChem CID122447575
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole
SMILESc1ccc(Cn2cc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cn2)cc1
InChIInChI=1S/C24H17N5O/c1-2-6-16(7-3-1)14-29-15-18(13-25-29)17-10-11-21-22(12-17)30-24(28-21)23-26-19-8-4-5-9-20(19)27-23/h1-13,15H,14H2,(H,26,27)
InChIKeyGKUDAWUOESPIOM-UHFFFAOYSA-N
XLogP5.28
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole (CID 122447575) is 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole is c1ccc(Cn2cc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cn2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole?
The InChIKey is GKUDAWUOESPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c1-2-6-16(7-3-1)14-29-15-18(13-25-29)17-10-11-21-22(12-17)30-24(28-21)23-26-19-8-4-5-9-20(19)27-23/h1-13,15H,14H2,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole?
2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole has a molecular weight of 391.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(1-benzylpyrazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 122447575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).