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

C27H24ClN3O3 — CID 43857623

IUPAC3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C27H24ClN3O3/c1-3-34-22-6-4-5-19(15-22)26-23-24(18-9-11-20(28)12-10-18)29-30-25(23)27(32)31(26)16-17-7-13-21(33-2)14-8-17/h4-15,26H,3,16H2,1-2H3,(H,29,30)
InChIKeyCUAGUQGCKMYHHR-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.88
Rot. Bonds7

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

3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857623) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857623
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C27H24ClN3O3/c1-3-34-22-6-4-5-19(15-22)26-23-24(18-9-11-20(28)12-10-18)29-30-25(23)27(32)31(26)16-17-7-13-21(33-2)14-8-17/h4-15,26H,3,16H2,1-2H3,(H,29,30)
InChIKeyCUAGUQGCKMYHHR-UHFFFAOYSA-N
XLogP5.88
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859052
4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857807
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857972
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-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857616
5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572
5-butyl-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858691
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857333
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
4-(3-bromophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858887
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858654

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857623) is 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CUAGUQGCKMYHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-3-34-22-6-4-5-19(15-22)26-23-24(18-9-11-20(28)12-10-18)29-30-25(23)27(32)31(26)16-17-7-13-21(33-2)14-8-17/h4-15,26H,3,16H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 473.96 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).