(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

C25H27N3O5 — CID 136791830

IUPAC(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
SMILESC=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H27N3O5/c1-7-8-28-23(15-11-17(31-4)24(33-6)18(12-15)32-5)20-21(26-27-22(20)25(28)30)19-14(3)9-13(2)10-16(19)29/h7,9-12,23,29H,1,8H2,2-6H3,(H,26,27)/t23-/m1/s1
InChIKeyWNBKTNMVIJMDJF-HSZRJFAPSA-N
MW449.51 g/mol
LogP4.16
Rot. Bonds7

About (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

(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 (PubChem CID 136791830) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136791830
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(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
SMILESC=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H27N3O5/c1-7-8-28-23(15-11-17(31-4)24(33-6)18(12-15)32-5)20-21(26-27-22(20)25(28)30)19-14(3)9-13(2)10-16(19)29/h7,9-12,23,29H,1,8H2,2-6H3,(H,26,27)/t23-/m1/s1
InChIKeyWNBKTNMVIJMDJF-HSZRJFAPSA-N
XLogP4.16
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810873
(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
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657087
3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786332
4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785710
(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950927
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136791832
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785978
3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657086
5-benzyl-4-(4-ethoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785682

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is WNBKTNMVIJMDJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-7-8-28-23(15-11-17(31-4)24(33-6)18(12-15)32-5)20-21(26-27-22(20)25(28)30)19-14(3)9-13(2)10-16(19)29/h7,9-12,23,29H,1,8H2,2-6H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136791830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).