2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole

C22H16N6O — CID 122447538

IUPAC2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole
SMILESCCn1ncc2ncc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21
InChIInChI=1S/C22H16N6O/c1-2-28-19-9-14(11-23-18(19)12-24-28)13-7-8-17-20(10-13)29-22(27-17)21-25-15-5-3-4-6-16(15)26-21/h3-12H,2H2,1H3,(H,25,26)
InChIKeyYHMGKKHIVPHNHF-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.80
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole

2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole (PubChem CID 122447538) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole
PubChem CID122447538
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole
SMILESCCn1ncc2ncc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21
InChIInChI=1S/C22H16N6O/c1-2-28-19-9-14(11-23-18(19)12-24-28)13-7-8-17-20(10-13)29-22(27-17)21-25-15-5-3-4-6-16(15)26-21/h3-12H,2H2,1H3,(H,25,26)
InChIKeyYHMGKKHIVPHNHF-UHFFFAOYSA-N
XLogP4.80
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole (CID 122447538) is 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole is CCn1ncc2ncc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole?
The InChIKey is YHMGKKHIVPHNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c1-2-28-19-9-14(11-23-18(19)12-24-28)13-7-8-17-20(10-13)29-22(27-17)21-25-15-5-3-4-6-16(15)26-21/h3-12H,2H2,1H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole?
2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole has a molecular weight of 380.41 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 122447538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).