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

C22H23N3O5 — CID 135657178

IUPAC4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC
InChIInChI=1S/C22H23N3O5/c1-3-30-16-9-8-13(12-17(16)29-2)21-18-19(14-6-4-5-7-15(14)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyWXGUJJMZXNMFQU-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.73
Rot. Bonds7

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

4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657178) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135657178
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC
InChIInChI=1S/C22H23N3O5/c1-3-30-16-9-8-13(12-17(16)29-2)21-18-19(14-6-4-5-7-15(14)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyWXGUJJMZXNMFQU-UHFFFAOYSA-N
XLogP2.73
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555229
(4R)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767554
(4S)-4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902954
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555233
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767459
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
(4R)-5-butyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767528
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555111
(4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767349
(4R)-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767354

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657178) is 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC.
What is the InChIKey of 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WXGUJJMZXNMFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-30-16-9-8-13(12-17(16)29-2)21-18-19(14-6-4-5-7-15(14)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 409.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).