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

C21H19BrFN5O — CID 86703233

IUPAC4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
SMILESCc1nn(C)c(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(C#N)cc2)c1F
InChIInChI=1S/C21H19BrFN5O/c1-11(2)27-16(22)9-15-19(27)18(14-7-5-13(10-24)6-8-14)28(21(15)29)20-17(23)12(3)25-26(20)4/h5-9,11,18H,1-4H3
InChIKeyXVPOSVKQOAKWLQ-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.63
Rot. Bonds3

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

4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (PubChem CID 86703233) has the molecular formula C21H19BrFN5O and a molecular weight of 456.32 g/mol. Its IUPAC name is 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
PubChem CID86703233
Molecular FormulaC21H19BrFN5O
Molecular Weight456.32 g/mol
Exact Mass455.08
IUPAC Name4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
SMILESCc1nn(C)c(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(C#N)cc2)c1F
InChIInChI=1S/C21H19BrFN5O/c1-11(2)27-16(22)9-15-19(27)18(14-7-5-13(10-24)6-8-14)28(21(15)29)20-17(23)12(3)25-26(20)4/h5-9,11,18H,1-4H3
InChIKeyXVPOSVKQOAKWLQ-UHFFFAOYSA-N
XLogP4.63
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The IUPAC name of 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (CID 86703233) is 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-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-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The canonical SMILES for 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is Cc1nn(C)c(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(C#N)cc2)c1F.
What is the InChIKey of 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
The InChIKey is XVPOSVKQOAKWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O/c1-11(2)27-16(22)9-15-19(27)18(14-7-5-13(10-24)6-8-14)28(21(15)29)20-17(23)12(3)25-26(20)4/h5-9,11,18H,1-4H3.
What are the key properties of 4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?
4-[2-bromo-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile has a molecular weight of 456.32 g/mol, XLogP of 4.63, 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-(4-fluoro-1,3-dimethylpyrazol-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is sourced from PubChem (CID 86703233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).