2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile

C13H11BrN6 — CID 82703597

IUPAC2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile
SMILESCc1nn(C)c2c1nc(N)n2-c1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN6/c1-7-11-12(19(2)18-7)20(13(16)17-11)10-4-3-9(14)5-8(10)6-15/h3-5H,1-2H3,(H2,16,17)
InChIKeyMBNXGRWDGURWOO-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.28
Rot. Bonds1

About 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile

2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile (PubChem CID 82703597) has the molecular formula C13H11BrN6 and a molecular weight of 331.18 g/mol. Its IUPAC name is 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile.

Molecular Properties

Compound Name2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile
PubChem CID82703597
Molecular FormulaC13H11BrN6
Molecular Weight331.18 g/mol
Exact Mass330.02
IUPAC Name2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile
SMILESCc1nn(C)c2c1nc(N)n2-c1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN6/c1-7-11-12(19(2)18-7)20(13(16)17-11)10-4-3-9(14)5-8(10)6-15/h3-5H,1-2H3,(H2,16,17)
InChIKeyMBNXGRWDGURWOO-UHFFFAOYSA-N
XLogP2.28
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile?
The IUPAC name of 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile (CID 82703597) is 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile.
What is the SMILES notation for 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile?
The canonical SMILES for 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile is Cc1nn(C)c2c1nc(N)n2-c1ccc(Br)cc1C#N.
What is the InChIKey of 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile?
The InChIKey is MBNXGRWDGURWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6/c1-7-11-12(19(2)18-7)20(13(16)17-11)10-4-3-9(14)5-8(10)6-15/h3-5H,1-2H3,(H2,16,17).
What are the key properties of 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile?
2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile has a molecular weight of 331.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile is sourced from PubChem (CID 82703597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).