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

C26H22BrN3O — CID 43856739

IUPAC4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2cccc(Br)c2)N(CCc2ccccc2)C3=O)cc1
InChIInChI=1S/C26H22BrN3O/c1-17-10-12-19(13-11-17)23-22-24(29-28-23)26(31)30(15-14-18-6-3-2-4-7-18)25(22)20-8-5-9-21(27)16-20/h2-13,16,25H,14-15H2,1H3,(H,28,29)
InChIKeyKHUJTRUKBOOSTB-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.94
Rot. Bonds5

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

4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856739) has the molecular formula C26H22BrN3O and a molecular weight of 472.39 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856739
Molecular FormulaC26H22BrN3O
Molecular Weight472.39 g/mol
Exact Mass471.09
IUPAC Name4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2cccc(Br)c2)N(CCc2ccccc2)C3=O)cc1
InChIInChI=1S/C26H22BrN3O/c1-17-10-12-19(13-11-17)23-22-24(29-28-23)26(31)30(15-14-18-6-3-2-4-7-18)25(22)20-8-5-9-21(27)16-20/h2-13,16,25H,14-15H2,1H3,(H,28,29)
InChIKeyKHUJTRUKBOOSTB-UHFFFAOYSA-N
XLogP5.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230
4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855866
4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855312
4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856769
4-(3-bromophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858887
3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857350
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858916
5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858825
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
4-(3,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856461

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856739) is 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2cccc(Br)c2)N(CCc2ccccc2)C3=O)cc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KHUJTRUKBOOSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O/c1-17-10-12-19(13-11-17)23-22-24(29-28-23)26(31)30(15-14-18-6-3-2-4-7-18)25(22)20-8-5-9-21(27)16-20/h2-13,16,25H,14-15H2,1H3,(H,28,29).
What are the key properties of 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 472.39 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).