4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H19BrClN3O2 — CID 43857807

IUPAC4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H19BrClN3O2/c1-32-20-11-5-15(6-12-20)14-30-24(17-3-2-4-18(26)13-17)21-22(28-29-23(21)25(30)31)16-7-9-19(27)10-8-16/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyYQMUKBDKRCTKJT-UHFFFAOYSA-N
MW508.80 g/mol
LogP6.25
Rot. Bonds5

About 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857807) has the molecular formula C25H19BrClN3O2 and a molecular weight of 508.80 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857807
Molecular FormulaC25H19BrClN3O2
Molecular Weight508.80 g/mol
Exact Mass507.03
IUPAC Name4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H19BrClN3O2/c1-32-20-11-5-15(6-12-20)14-30-24(17-3-2-4-18(26)13-17)21-22(28-29-23(21)25(30)31)16-7-9-19(27)10-8-16/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyYQMUKBDKRCTKJT-UHFFFAOYSA-N
XLogP6.25
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857859
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857623
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857754
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857333
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859052
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859401
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858800
5-benzyl-4-(4-bromophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858920
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857464
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857807) is 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2cccc(Br)c2)cc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is YQMUKBDKRCTKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClN3O2/c1-32-20-11-5-15(6-12-20)14-30-24(17-3-2-4-18(26)13-17)21-22(28-29-23(21)25(30)31)16-7-9-19(27)10-8-16/h2-13,24H,14H2,1H3,(H,28,29).
What are the key properties of 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 508.80 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).