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

C33H28ClN3O4 — CID 43858261

IUPAC3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H28ClN3O4/c1-39-26-15-8-21(9-16-26)19-37-32(29-30(35-36-31(29)33(37)38)23-10-13-25(34)14-11-23)24-12-17-27(28(18-24)40-2)41-20-22-6-4-3-5-7-22/h3-18,32H,19-20H2,1-2H3,(H,35,36)
InChIKeyZKWIIMFNPBLYAO-UHFFFAOYSA-N
MW566.06 g/mol
LogP7.07
Rot. Bonds9

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

3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858261) has the molecular formula C33H28ClN3O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858261
Molecular FormulaC33H28ClN3O4
Molecular Weight566.06 g/mol
Exact Mass565.18
IUPAC Name3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H28ClN3O4/c1-39-26-15-8-21(9-16-26)19-37-32(29-30(35-36-31(29)33(37)38)23-10-13-25(34)14-11-23)24-12-17-27(28(18-24)40-2)41-20-22-6-4-3-5-7-22/h3-18,32H,19-20H2,1-2H3,(H,35,36)
InChIKeyZKWIIMFNPBLYAO-UHFFFAOYSA-N
XLogP7.07
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856122
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855380
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859306
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858251
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858257

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858261) is 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZKWIIMFNPBLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O4/c1-39-26-15-8-21(9-16-26)19-37-32(29-30(35-36-31(29)33(37)38)23-10-13-25(34)14-11-23)24-12-17-27(28(18-24)40-2)41-20-22-6-4-3-5-7-22/h3-18,32H,19-20H2,1-2H3,(H,35,36).
What are the key properties of 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 566.06 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).