1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine

C21H16BrN5 — CID 121339273

IUPAC1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine
SMILESBrc1cnc2c(c1)c(Cn1ncc3cccnc31)cn2Cc1ccccc1
InChIInChI=1S/C21H16BrN5/c22-18-9-19-17(14-27-20-16(10-25-27)7-4-8-23-20)13-26(21(19)24-11-18)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2
InChIKeyXDOLQFIRAUHQOE-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.64
Rot. Bonds4

About 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine

1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 121339273) has the molecular formula C21H16BrN5 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine
PubChem CID121339273
Molecular FormulaC21H16BrN5
Molecular Weight418.30 g/mol
Exact Mass417.06
IUPAC Name1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine
SMILESBrc1cnc2c(c1)c(Cn1ncc3cccnc31)cn2Cc1ccccc1
InChIInChI=1S/C21H16BrN5/c22-18-9-19-17(14-27-20-16(10-25-27)7-4-8-23-20)13-26(21(19)24-11-18)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2
InChIKeyXDOLQFIRAUHQOE-UHFFFAOYSA-N
XLogP4.64
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine (CID 121339273) is 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine is Brc1cnc2c(c1)c(Cn1ncc3cccnc31)cn2Cc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine?
The InChIKey is XDOLQFIRAUHQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5/c22-18-9-19-17(14-27-20-16(10-25-27)7-4-8-23-20)13-26(21(19)24-11-18)12-15-5-2-1-3-6-15/h1-11,13H,12,14H2.
What are the key properties of 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine?
1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 418.30 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-5-bromopyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 121339273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).