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

C20H19BrClFN4O — CID 90058445

IUPAC2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1nn(C)c(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(Cl)cc2)c1F
InChIInChI=1S/C20H19BrClFN4O/c1-10(2)26-15(21)9-14-18(26)17(12-5-7-13(22)8-6-12)27(20(14)28)19-16(23)11(3)24-25(19)4/h5-10,17H,1-4H3
InChIKeyOMFZSGJTNDXFJU-UHFFFAOYSA-N
MW465.75 g/mol
LogP5.42
Rot. Bonds3

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

2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90058445) has the molecular formula C20H19BrClFN4O and a molecular weight of 465.75 g/mol. Its IUPAC name is 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID90058445
Molecular FormulaC20H19BrClFN4O
Molecular Weight465.75 g/mol
Exact Mass464.04
IUPAC Name2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1nn(C)c(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(Cl)cc2)c1F
InChIInChI=1S/C20H19BrClFN4O/c1-10(2)26-15(21)9-14-18(26)17(12-5-7-13(22)8-6-12)27(20(14)28)19-16(23)11(3)24-25(19)4/h5-10,17H,1-4H3
InChIKeyOMFZSGJTNDXFJU-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-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90058445) is 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is Cc1nn(C)c(N2C(=O)c3cc(Br)n(C(C)C)c3C2c2ccc(Cl)cc2)c1F.
What is the InChIKey of 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is OMFZSGJTNDXFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClFN4O/c1-10(2)26-15(21)9-14-18(26)17(12-5-7-13(22)8-6-12)27(20(14)28)19-16(23)11(3)24-25(19)4/h5-10,17H,1-4H3.
What are the key properties of 2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-6-(4-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-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-chlorophenyl)-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 90058445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).