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

C20H19BrClFN4O — CID 86703157

IUPAC2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1cc(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(Cl)cc2F)n(C)n1
InChIInChI=1S/C20H19BrClFN4O/c1-10(2)26-16(21)9-14-19(26)18(13-6-5-12(22)8-15(13)23)27(20(14)28)17-7-11(3)24-25(17)4/h5-10,18H,1-4H3
InChIKeyWLYLLRSXYQWQNF-UHFFFAOYSA-N
MW465.75 g/mol
LogP5.42
Rot. Bonds3

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

2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 86703157) has the molecular formula C20H19BrClFN4O and a molecular weight of 465.75 g/mol. Its IUPAC name is 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID86703157
Molecular FormulaC20H19BrClFN4O
Molecular Weight465.75 g/mol
Exact Mass464.04
IUPAC Name2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1cc(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(Cl)cc2F)n(C)n1
InChIInChI=1S/C20H19BrClFN4O/c1-10(2)26-16(21)9-14-19(26)18(13-6-5-12(22)8-15(13)23)27(20(14)28)17-7-11(3)24-25(17)4/h5-10,18H,1-4H3
InChIKeyWLYLLRSXYQWQNF-UHFFFAOYSA-N
XLogP5.42
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 86703157) is 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is Cc1cc(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(Cl)cc2F)n(C)n1.
What is the InChIKey of 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is WLYLLRSXYQWQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN4O/c1-10(2)26-16(21)9-14-19(26)18(13-6-5-12(22)8-15(13)23)27(20(14)28)17-7-11(3)24-25(17)4/h5-10,18H,1-4H3.
What are the key properties of 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 465.75 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 86703157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).