(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H25N3O3 — CID 136833838

IUPAC(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESC=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OCC)c1
InChIInChI=1S/C24H25N3O3/c1-5-10-27-23(16-8-7-9-17(13-16)30-6-2)20-21(25-26-22(20)24(27)29)19-15(4)11-14(3)12-18(19)28/h5,7-9,11-13,23,28H,1,6,10H2,2-4H3,(H,25,26)/t23-/m1/s1
InChIKeyCNHDOXHETNNYEG-HSZRJFAPSA-N
MW403.48 g/mol
LogP4.53
Rot. Bonds6

About (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136833838) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136833838
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESC=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OCC)c1
InChIInChI=1S/C24H25N3O3/c1-5-10-27-23(16-8-7-9-17(13-16)30-6-2)20-21(25-26-22(20)24(27)29)19-15(4)11-14(3)12-18(19)28/h5,7-9,11-13,23,28H,1,6,10H2,2-4H3,(H,25,26)/t23-/m1/s1
InChIKeyCNHDOXHETNNYEG-HSZRJFAPSA-N
XLogP4.53
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657070
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135921941
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786078
3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785646
(4R)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136791830
3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786140
4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786076
(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833833
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586067
4-(4-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785662
3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786050

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136833838) is (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OCC)c1.
What is the InChIKey of (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CNHDOXHETNNYEG-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-5-10-27-23(16-8-7-9-17(13-16)30-6-2)20-21(25-26-22(20)24(27)29)19-15(4)11-14(3)12-18(19)28/h5,7-9,11-13,23,28H,1,6,10H2,2-4H3,(H,25,26)/t23-/m1/s1.
What are the key properties of (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 403.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136833838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).