4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H22BrN3O4S — CID 135571416

IUPAC4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(C2CCS(=O)(=O)C2)C3=O)c1
InChIInChI=1S/C23H22BrN3O4S/c1-12-9-13(2)22(28)17(10-12)19-18-20(26-25-19)23(29)27(16-7-8-32(30,31)11-16)21(18)14-3-5-15(24)6-4-14/h3-6,9-10,16,21,28H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyCTRBBMABMUVEGW-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.89
Rot. Bonds3

About 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571416) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135571416
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(C2CCS(=O)(=O)C2)C3=O)c1
InChIInChI=1S/C23H22BrN3O4S/c1-12-9-13(2)22(28)17(10-12)19-18-20(26-25-19)23(29)27(16-7-8-32(30,31)11-16)21(18)14-3-5-15(24)6-4-14/h3-6,9-10,16,21,28H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyCTRBBMABMUVEGW-UHFFFAOYSA-N
XLogP3.89
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571416) is 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(C2CCS(=O)(=O)C2)C3=O)c1.
What is the InChIKey of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CTRBBMABMUVEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-12-9-13(2)22(28)17(10-12)19-18-20(26-25-19)23(29)27(16-7-8-32(30,31)11-16)21(18)14-3-5-15(24)6-4-14/h3-6,9-10,16,21,28H,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 516.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).