3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H25N3O4 — CID 4888272

IUPAC3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(Oc4ccccc4)c2)N(CCO)C3=O)c1
InChIInChI=1S/C27H25N3O4/c1-16-13-17(2)26(32)21(14-16)23-22-24(29-28-23)27(33)30(11-12-31)25(22)18-7-6-10-20(15-18)34-19-8-4-3-5-9-19/h3-10,13-15,25,31-32H,11-12H2,1-2H3,(H,28,29)
InChIKeyCHYFZJXEIRVXBO-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.73
Rot. Bonds6

About 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4888272) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4888272
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(Oc4ccccc4)c2)N(CCO)C3=O)c1
InChIInChI=1S/C27H25N3O4/c1-16-13-17(2)26(32)21(14-16)23-22-24(29-28-23)27(33)30(11-12-31)25(22)18-7-6-10-20(15-18)34-19-8-4-3-5-9-19/h3-10,13-15,25,31-32H,11-12H2,1-2H3,(H,28,29)
InChIKeyCHYFZJXEIRVXBO-UHFFFAOYSA-N
XLogP4.73
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4970102
(4S)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2029480
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4887535
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586067
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135585955
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886874
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586069
5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586314
(4R)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2027079
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4895910
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135656989
3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586363

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4888272) is 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(Oc4ccccc4)c2)N(CCO)C3=O)c1.
What is the InChIKey of 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CHYFZJXEIRVXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16-13-17(2)26(32)21(14-16)23-22-24(29-28-23)27(33)30(11-12-31)25(22)18-7-6-10-20(15-18)34-19-8-4-3-5-9-19/h3-10,13-15,25,31-32H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 455.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4888272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).