methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate

C22H21N3O5 — CID 136784005

IUPACmethyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(-c4ccc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1
InChIInChI=1S/C22H21N3O5/c1-12-3-8-15(16(27)11-12)18-17-19(24-23-18)21(28)25(9-10-26)20(17)13-4-6-14(7-5-13)22(29)30-2/h3-8,11,20,26-27H,9-10H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyXZURMQURUYJYJW-FQEVSTJZSA-N
MW407.43 g/mol
LogP2.41
Rot. Bonds5

About methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate

methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (PubChem CID 136784005) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
PubChem CID136784005
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(-c4ccc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1
InChIInChI=1S/C22H21N3O5/c1-12-3-8-15(16(27)11-12)18-17-19(24-23-18)21(28)25(9-10-26)20(17)13-4-6-14(7-5-13)22(29)30-2/h3-8,11,20,26-27H,9-10H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyXZURMQURUYJYJW-FQEVSTJZSA-N
XLogP2.41
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-(2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784041
(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903039
(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903060
methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 136810897
(4S)-5-benzyl-3-(2-hydroxy-4-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784031
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950905
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903088
(4R)-4-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903009
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785588
(4R)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902849
3-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4895910

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (CID 136784005) is methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(-c4ccc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1.
What is the InChIKey of methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The InChIKey is XZURMQURUYJYJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-12-3-8-15(16(27)11-12)18-17-19(24-23-18)21(28)25(9-10-26)20(17)13-4-6-14(7-5-13)22(29)30-2/h3-8,11,20,26-27H,9-10H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate has a molecular weight of 407.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is sourced from PubChem (CID 136784005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).