4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H20BrN3O2 — CID 43856767

IUPAC4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-3-5-14(6-4-13)18-17-19(24-23-18)21(26)25(11-12-27-2)20(17)15-7-9-16(22)10-8-15/h3-10,20H,11-12H2,1-2H3,(H,23,24)
InChIKeyZOUWIBMJLBQRAM-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.34
Rot. Bonds5

About 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856767) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856767
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-3-5-14(6-4-13)18-17-19(24-23-18)21(26)25(11-12-27-2)20(17)15-7-9-16(22)10-8-15/h3-10,20H,11-12H2,1-2H3,(H,23,24)
InChIKeyZOUWIBMJLBQRAM-UHFFFAOYSA-N
XLogP4.34
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856769
(4S)-3-(2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784041
4-(4-chlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858801
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857224
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858916
4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856778
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856764
4-(4-fluorophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856821
4-(4-bromophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785625
4-(4-ethylphenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856322
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856756
4-(2,4-dimethoxyphenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856425

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856767) is 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZOUWIBMJLBQRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-13-3-5-14(6-4-13)18-17-19(24-23-18)21(26)25(11-12-27-2)20(17)15-7-9-16(22)10-8-15/h3-10,20H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 426.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).