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

C31H31N3O3 — CID 43856113

IUPAC5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H31N3O3/c1-36-26-19-23(17-18-25(26)37-20-21-11-5-2-6-12-21)30-27-28(22-13-7-3-8-14-22)32-33-29(27)31(35)34(30)24-15-9-4-10-16-24/h2-3,5-8,11-14,17-19,24,30H,4,9-10,15-16,20H2,1H3,(H,32,33)
InChIKeyWPIXULAXWLFZTF-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.54
Rot. Bonds7

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

5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856113) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856113
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H31N3O3/c1-36-26-19-23(17-18-25(26)37-20-21-11-5-2-6-12-21)30-27-28(22-13-7-3-8-14-22)32-33-29(27)31(35)34(30)24-15-9-4-10-16-24/h2-3,5-8,11-14,17-19,24,30H,4,9-10,15-16,20H2,1H3,(H,32,33)
InChIKeyWPIXULAXWLFZTF-UHFFFAOYSA-N
XLogP6.54
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopentyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857178
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858257
5-cyclopentyl-4-(4-ethoxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855454
5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856534
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857011
5-cyclopentyl-3-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857151
4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857016
3-(4-chlorophenyl)-5-cyclopentyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858235
5-[(2-chlorophenyl)methyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856122
5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855632
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856113) is 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1OCc1ccccc1.
What is the InChIKey of 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WPIXULAXWLFZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-36-26-19-23(17-18-25(26)37-20-21-11-5-2-6-12-21)30-27-28(22-13-7-3-8-14-22)32-33-29(27)31(35)34(30)24-15-9-4-10-16-24/h2-3,5-8,11-14,17-19,24,30H,4,9-10,15-16,20H2,1H3,(H,32,33).
What are the key properties of 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 493.61 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).