5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H22ClN3O6 — CID 43857542

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1O
InChIInChI=1S/C27H22ClN3O6/c1-34-20-10-16(11-21(35-2)26(20)32)25-22-23(15-4-6-17(28)7-5-15)29-30-24(22)27(33)31(25)12-14-3-8-18-19(9-14)37-13-36-18/h3-11,25,32H,12-13H2,1-2H3,(H,29,30)
InChIKeyFHURAFBPRWBKKW-UHFFFAOYSA-N
MW519.94 g/mol
LogP4.93
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857542) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857542
Molecular FormulaC27H22ClN3O6
Molecular Weight519.94 g/mol
Exact Mass519.12
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1O
InChIInChI=1S/C27H22ClN3O6/c1-34-20-10-16(11-21(35-2)26(20)32)25-22-23(15-4-6-17(28)7-5-15)29-30-24(22)27(33)31(25)12-14-3-8-18-19(9-14)37-13-36-18/h3-11,25,32H,12-13H2,1-2H3,(H,29,30)
InChIKeyFHURAFBPRWBKKW-UHFFFAOYSA-N
XLogP4.93
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858181
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948656
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858233
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856405
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859286
3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857529
3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857545
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
5-(1,3-benzodioxol-5-ylmethyl)-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855874
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856479
(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948659

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857542) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FHURAFBPRWBKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O6/c1-34-20-10-16(11-21(35-2)26(20)32)25-22-23(15-4-6-17(28)7-5-15)29-30-24(22)27(33)31(25)12-14-3-8-18-19(9-14)37-13-36-18/h3-11,25,32H,12-13H2,1-2H3,(H,29,30).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 519.94 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).