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

C23H25N3O4 — CID 51426463

IUPAC(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2[C@@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C23H25N3O4/c1-4-11-26-22(15-9-10-17(27)18(13-15)30-5-2)19-20(24-25-21(19)23(26)28)14-7-6-8-16(12-14)29-3/h6-10,12-13,22,27H,4-5,11H2,1-3H3,(H,24,25)/t22-/m0/s1
InChIKeyCXIANPKQDGTOFB-QFIPXVFZSA-N
MW407.47 g/mol
LogP4.14
Rot. Bonds7

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

(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 51426463) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID51426463
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2[C@@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C23H25N3O4/c1-4-11-26-22(15-9-10-17(27)18(13-15)30-5-2)19-20(24-25-21(19)23(26)28)14-7-6-8-16(12-14)29-3/h6-10,12-13,22,27H,4-5,11H2,1-3H3,(H,24,25)/t22-/m0/s1
InChIKeyCXIANPKQDGTOFB-QFIPXVFZSA-N
XLogP4.14
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856580
4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874493
5-benzyl-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855512
3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857652
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858727
(4S)-4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902954
4-(4-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 42649301
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858619
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
(4R)-4-(3-hydroxyphenyl)-5-(2-methoxyethyl)-3-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 42535538
4-(3-ethoxy-4-hydroxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855507

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 51426463) is (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2[C@@H]1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CXIANPKQDGTOFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-11-26-22(15-9-10-17(27)18(13-15)30-5-2)19-20(24-25-21(19)23(26)28)14-7-6-8-16(12-14)29-3/h6-10,12-13,22,27H,4-5,11H2,1-3H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 407.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 51426463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).