(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H23N3O3 — CID 136833833

IUPAC(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(O)c1
InChIInChI=1S/C22H23N3O3/c1-4-8-25-21(14-6-5-7-15(26)11-14)18-19(23-24-20(18)22(25)28)17-13(3)9-12(2)10-16(17)27/h5-7,9-11,21,26-27H,4,8H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyQIUPJJVZHZYECD-NRFANRHFSA-N
MW377.44 g/mol
LogP4.06
Rot. Bonds4

About (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136833833) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136833833
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(O)c1
InChIInChI=1S/C22H23N3O3/c1-4-8-25-21(14-6-5-7-15(26)11-14)18-19(23-24-20(18)22(25)28)17-13(3)9-12(2)10-16(17)27/h5-7,9-11,21,26-27H,4,8H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyQIUPJJVZHZYECD-NRFANRHFSA-N
XLogP4.06
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786029
3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785527
(4R)-3-(2-hydroxy-5-methylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136711443
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785944
(4S)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2029480
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785978
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785588
4-(3-hydroxyphenyl)-3-methyl-5-propyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 23608258
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886874
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785589
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786161

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136833833) is (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(O)c1.
What is the InChIKey of (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QIUPJJVZHZYECD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-8-25-21(14-6-5-7-15(26)11-14)18-19(23-24-20(18)22(25)28)17-13(3)9-12(2)10-16(17)27/h5-7,9-11,21,26-27H,4,8H2,1-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 377.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136833833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).