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

C20H20BrClN4O — CID 90016122

IUPAC2-bromo-6-(4-chlorophenyl)-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)cc2)n(C)n1
InChIInChI=1S/C20H20BrClN4O/c1-11(2)25-16(21)10-15-19(25)18(13-5-7-14(22)8-6-13)26(20(15)27)17-9-12(3)23-24(17)4/h5-11,18H,1-4H3
InChIKeyLQFXUGMBTZCHSM-UHFFFAOYSA-N
MW447.76 g/mol
LogP5.28
Rot. Bonds3

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

2-bromo-6-(4-chlorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90016122) has the molecular formula C20H20BrClN4O and a molecular weight of 447.76 g/mol. Its IUPAC name is 2-bromo-6-(4-chlorophenyl)-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-chlorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID90016122
Molecular FormulaC20H20BrClN4O
Molecular Weight447.76 g/mol
Exact Mass446.05
IUPAC Name2-bromo-6-(4-chlorophenyl)-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)cc2)n(C)n1
InChIInChI=1S/C20H20BrClN4O/c1-11(2)25-16(21)10-15-19(25)18(13-5-7-14(22)8-6-13)26(20(15)27)17-9-12(3)23-24(17)4/h5-11,18H,1-4H3
InChIKeyLQFXUGMBTZCHSM-UHFFFAOYSA-N
XLogP5.28
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 55.28
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-(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-chlorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90016122) is 2-bromo-6-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)cc2)n(C)n1.
What is the InChIKey of 2-bromo-6-(4-chlorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is LQFXUGMBTZCHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O/c1-11(2)25-16(21)10-15-19(25)18(13-5-7-14(22)8-6-13)26(20(15)27)17-9-12(3)23-24(17)4/h5-11,18H,1-4H3.
What are the key properties of 2-bromo-6-(4-chlorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-6-(4-chlorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 447.76 g/mol, XLogP of 5.28, 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-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 90016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).