5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H29N3O4 — CID 43858725

IUPAC5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1O
InChIInChI=1S/C26H29N3O4/c1-3-33-21-15-17(11-14-20(21)30)25-22-23(16-9-12-19(32-2)13-10-16)27-28-24(22)26(31)29(25)18-7-5-4-6-8-18/h9-15,18,25,30H,3-8H2,1-2H3,(H,27,28)
InChIKeyZSMAYXZUHULUGJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.07
Rot. Bonds6

About 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858725) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858725
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1O
InChIInChI=1S/C26H29N3O4/c1-3-33-21-15-17(11-14-20(21)30)25-22-23(16-9-12-19(32-2)13-10-16)27-28-24(22)26(31)29(25)18-7-5-4-6-8-18/h9-15,18,25,30H,3-8H2,1-2H3,(H,27,28)
InChIKeyZSMAYXZUHULUGJ-UHFFFAOYSA-N
XLogP5.07
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856586
5-cyclopentyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856591
5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856534
5-cyclopentyl-4-(4-ethoxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855454
3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857433
4-(4-chlorophenyl)-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858804
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858727
4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857011
5-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859231
4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857016
3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857652
4-(4-butoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856984

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858725) is 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2C2CCCCC2)ccc1O.
What is the InChIKey of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZSMAYXZUHULUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-33-21-15-17(11-14-20(21)30)25-22-23(16-9-12-19(32-2)13-10-16)27-28-24(22)26(31)29(25)18-7-5-4-6-8-18/h9-15,18,25,30H,3-8H2,1-2H3,(H,27,28).
What are the key properties of 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 447.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).