2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole

C21H18N6O2 — CID 135981818

IUPAC2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole
SMILESCOC(c1ccccc1)c1nnc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)o1
InChIInChI=1S/C21H18N6O2/c1-27-12-15(10-24-27)14-8-16-17(11-23-19(16)22-9-14)20-25-26-21(29-20)18(28-2)13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,22,23)
InChIKeyPHIRJDYUZDGAED-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.75
Rot. Bonds5

About 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole

2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole (PubChem CID 135981818) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole
PubChem CID135981818
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole
SMILESCOC(c1ccccc1)c1nnc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)o1
InChIInChI=1S/C21H18N6O2/c1-27-12-15(10-24-27)14-8-16-17(11-23-19(16)22-9-14)20-25-26-21(29-20)18(28-2)13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,22,23)
InChIKeyPHIRJDYUZDGAED-UHFFFAOYSA-N
XLogP3.75
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole (CID 135981818) is 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole is COC(c1ccccc1)c1nnc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)o1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole?
The InChIKey is PHIRJDYUZDGAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-27-12-15(10-24-27)14-8-16-17(11-23-19(16)22-9-14)20-25-26-21(29-20)18(28-2)13-6-4-3-5-7-13/h3-12,18H,1-2H3,(H,22,23).
What are the key properties of 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole?
2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole has a molecular weight of 386.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 135981818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).