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

C28H26ClN3O3 — CID 43859052

IUPAC5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H26ClN3O3/c1-3-15-35-23-6-4-5-20(16-23)27-24-25(19-9-13-22(34-2)14-10-19)30-31-26(24)28(33)32(27)17-18-7-11-21(29)12-8-18/h4-14,16,27H,3,15,17H2,1-2H3,(H,30,31)
InChIKeyGTLRSJXTYGZSEO-UHFFFAOYSA-N
MW487.99 g/mol
LogP6.27
Rot. Bonds8

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

5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859052) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859052
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H26ClN3O3/c1-3-15-35-23-6-4-5-20(16-23)27-24-25(19-9-13-22(34-2)14-10-19)30-31-26(24)28(33)32(27)17-18-7-11-21(29)12-8-18/h4-14,16,27H,3,15,17H2,1-2H3,(H,30,31)
InChIKeyGTLRSJXTYGZSEO-UHFFFAOYSA-N
XLogP6.27
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857623
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670111
3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859028
4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857807
3-(4-chlorophenyl)-4-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857859
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670113
3-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857991
5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855882
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857333
4-(3-bromophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858887

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859052) is 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is GTLRSJXTYGZSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-3-15-35-23-6-4-5-20(16-23)27-24-25(19-9-13-22(34-2)14-10-19)30-31-26(24)28(33)32(27)17-18-7-11-21(29)12-8-18/h4-14,16,27H,3,15,17H2,1-2H3,(H,30,31).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 487.99 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).