(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H27N3O4 — CID 135888293

IUPAC(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)c1
InChIInChI=1S/C24H27N3O4/c1-3-12-31-17-7-4-6-16(14-17)23-20-21(18-13-15(2)8-9-19(18)29)25-26-22(20)24(30)27(23)10-5-11-28/h4,6-9,13-14,23,28-29H,3,5,10-12H2,1-2H3,(H,25,26)/t23-/m1/s1
InChIKeyFEVJVQXLROIRMC-HSZRJFAPSA-N
MW421.50 g/mol
LogP3.81
Rot. Bonds8

About (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135888293) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135888293
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)c1
InChIInChI=1S/C24H27N3O4/c1-3-12-31-17-7-4-6-16(14-17)23-20-21(18-13-15(2)8-9-19(18)29)25-26-22(20)24(30)27(23)10-5-11-28/h4,6-9,13-14,23,28-29H,3,5,10-12H2,1-2H3,(H,25,26)/t23-/m1/s1
InChIKeyFEVJVQXLROIRMC-HSZRJFAPSA-N
XLogP3.81
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(3-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902905
3-(5-chloro-2-hydroxyphenyl)-5-pentyl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669754
(4R)-4-(3-butoxyphenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902991
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586674
3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657157
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950892
(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767381
4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586885
(4R)-3-(2-hydroxy-5-methylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136711443
3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586648
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669706
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586069

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135888293) is (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)c1.
What is the InChIKey of (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FEVJVQXLROIRMC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-12-31-17-7-4-6-16(14-17)23-20-21(18-13-15(2)8-9-19(18)29)25-26-22(20)24(30)27(23)10-5-11-28/h4,6-9,13-14,23,28-29H,3,5,10-12H2,1-2H3,(H,25,26)/t23-/m1/s1.
What are the key properties of (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135888293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).