4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H25N3O4 — CID 135546688

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)ccc1O
InChIInChI=1S/C27H25N3O4/c1-2-34-22-16-18(12-13-21(22)32)26-23-24(19-10-6-7-11-20(19)31)28-29-25(23)27(33)30(26)15-14-17-8-4-3-5-9-17/h3-13,16,26,31-32H,2,14-15H2,1H3,(H,28,29)
InChIKeyVRMIBTPDSHYYSW-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.67
Rot. Bonds7

About 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546688) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546688
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)ccc1O
InChIInChI=1S/C27H25N3O4/c1-2-34-22-16-18(12-13-21(22)32)26-23-24(19-10-6-7-11-20(19)31)28-29-25(23)27(33)30(26)15-14-17-8-4-3-5-9-17/h3-13,16,26,31-32H,2,14-15H2,1H3,(H,28,29)
InChIKeyVRMIBTPDSHYYSW-UHFFFAOYSA-N
XLogP4.67
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546689
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
(4S)-4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902954
4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555229
5-benzyl-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855512
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657178
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784006
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135656989
(4R)-5-butyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767528
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587299

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546688) is 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VRMIBTPDSHYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-2-34-22-16-18(12-13-21(22)32)26-23-24(19-10-6-7-11-20(19)31)28-29-25(23)27(33)30(26)15-14-17-8-4-3-5-9-17/h3-13,16,26,31-32H,2,14-15H2,1H3,(H,28,29).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 455.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).