4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C33H29N3O3 — CID 43856108

IUPAC4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H29N3O3/c1-38-28-21-26(17-18-27(28)39-22-24-13-7-3-8-14-24)32-29-30(25-15-9-4-10-16-25)34-35-31(29)33(37)36(32)20-19-23-11-5-2-6-12-23/h2-18,21,32H,19-20,22H2,1H3,(H,34,35)
InChIKeyYEDAVCCSVYNNOP-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.45
Rot. Bonds9

About 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856108) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856108
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H29N3O3/c1-38-28-21-26(17-18-27(28)39-22-24-13-7-3-8-14-24)32-29-30(25-15-9-4-10-16-25)34-35-31(29)33(37)36(32)20-19-23-11-5-2-6-12-23/h2-18,21,32H,19-20,22H2,1H3,(H,34,35)
InChIKeyYEDAVCCSVYNNOP-UHFFFAOYSA-N
XLogP6.45
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-butoxy-3-methoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855920
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855788
5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856122
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855380
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767459
(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810814
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
5-(3-imidazol-1-ylpropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857179

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856108) is 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is YEDAVCCSVYNNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-38-28-21-26(17-18-27(28)39-22-24-13-7-3-8-14-24)32-29-30(25-15-9-4-10-16-25)34-35-31(29)33(37)36(32)20-19-23-11-5-2-6-12-23/h2-18,21,32H,19-20,22H2,1H3,(H,34,35).
What are the key properties of 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 515.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).