(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

C29H29N3O2 — CID 39835082

IUPAC(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1
InChIInChI=1S/C29H29N3O2/c1-4-34-24-12-8-11-23(19-24)27-25-26(22-15-13-20(2)14-16-22)30-31(3)28(25)29(33)32(27)18-17-21-9-6-5-7-10-21/h5-16,19,27H,4,17-18H2,1-3H3/t27-/m1/s1
InChIKeyHNVKTQVBGBNWBW-HHHXNRCGSA-N
MW451.57 g/mol
LogP5.58
Rot. Bonds7

About (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 39835082) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID39835082
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1
InChIInChI=1S/C29H29N3O2/c1-4-34-24-12-8-11-23(19-24)27-25-26(22-15-13-20(2)14-16-22)30-31(3)28(25)29(33)32(27)18-17-21-9-6-5-7-10-21/h5-16,19,27H,4,17-18H2,1-3H3/t27-/m1/s1
InChIKeyHNVKTQVBGBNWBW-HHHXNRCGSA-N
XLogP5.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954335
4-(3-butoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855866
(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 39835089
4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856739
4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586314
6,7-dimethyl-2-(2-phenylethyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706796
1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108636693
5-butyl-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858691
4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 4626739
6,7-dimethyl-1-(3-pentoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706800

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 39835082) is (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is CCOc1cccc([C@@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2CCc2ccccc2)c1.
What is the InChIKey of (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HNVKTQVBGBNWBW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-4-34-24-12-8-11-23(19-24)27-25-26(22-15-13-20(2)14-16-22)30-31(3)28(25)29(33)32(27)18-17-21-9-6-5-7-10-21/h5-16,19,27H,4,17-18H2,1-3H3/t27-/m1/s1.
What are the key properties of (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 451.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-ethoxyphenyl)-1-methyl-3-(4-methylphenyl)-5-(2-phenylethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 39835082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).