5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole

C22H19N7O — CID 56849300

IUPAC5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole
SMILESCn1cc(-c2nc(C3(c4ccc(-c5cnc6[nH]ccc6n5)cc4)CCC3)no2)cn1
InChIInChI=1S/C22H19N7O/c1-29-13-15(11-25-29)20-27-21(28-30-20)22(8-2-9-22)16-5-3-14(4-6-16)18-12-24-19-17(26-18)7-10-23-19/h3-7,10-13H,2,8-9H2,1H3,(H,23,24)
InChIKeyUVTQLOZMOQHCGQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.88
Rot. Bonds4

About 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole

5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole (PubChem CID 56849300) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole
PubChem CID56849300
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole
SMILESCn1cc(-c2nc(C3(c4ccc(-c5cnc6[nH]ccc6n5)cc4)CCC3)no2)cn1
InChIInChI=1S/C22H19N7O/c1-29-13-15(11-25-29)20-27-21(28-30-20)22(8-2-9-22)16-5-3-14(4-6-16)18-12-24-19-17(26-18)7-10-23-19/h3-7,10-13H,2,8-9H2,1H3,(H,23,24)
InChIKeyUVTQLOZMOQHCGQ-UHFFFAOYSA-N
XLogP3.88
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole (CID 56849300) is 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole is Cn1cc(-c2nc(C3(c4ccc(-c5cnc6[nH]ccc6n5)cc4)CCC3)no2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole?
The InChIKey is UVTQLOZMOQHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-29-13-15(11-25-29)20-27-21(28-30-20)22(8-2-9-22)16-5-3-14(4-6-16)18-12-24-19-17(26-18)7-10-23-19/h3-7,10-13H,2,8-9H2,1H3,(H,23,24).
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole?
5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole has a molecular weight of 397.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-3-[1-[4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]cyclobutyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56849300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).