4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

C21H20BrN5O — CID 86703146

IUPAC4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
SMILESCc1cc(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(C#N)cc2)n(C)n1
InChIInChI=1S/C21H20BrN5O/c1-12(2)26-17(22)10-16-20(26)19(15-7-5-14(11-23)6-8-15)27(21(16)28)18-9-13(3)24-25(18)4/h5-10,12,19H,1-4H3
InChIKeyKQVQHZZUQJAOEI-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.49
Rot. Bonds3

About 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (PubChem CID 86703146) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
PubChem CID86703146
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC Name4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
SMILESCc1cc(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(C#N)cc2)n(C)n1
InChIInChI=1S/C21H20BrN5O/c1-12(2)26-17(22)10-16-20(26)19(15-7-5-14(11-23)6-8-15)27(21(16)28)18-9-13(3)24-25(18)4/h5-10,12,19H,1-4H3
InChIKeyKQVQHZZUQJAOEI-UHFFFAOYSA-N
XLogP4.49
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The IUPAC name of 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (CID 86703146) is 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The canonical SMILES for 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is Cc1cc(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(C#N)cc2)n(C)n1.
What is the InChIKey of 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The InChIKey is KQVQHZZUQJAOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c1-12(2)26-17(22)10-16-20(26)19(15-7-5-14(11-23)6-8-15)27(21(16)28)18-9-13(3)24-25(18)4/h5-10,12,19H,1-4H3.
What are the key properties of 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile has a molecular weight of 438.33 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is sourced from PubChem (CID 86703146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).