(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

C21H21N3O4 — CID 1489850

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)ccc2OC)NC3=O)cc1
InChIInChI=1S/C21H21N3O4/c1-4-28-13-7-5-12(6-8-13)18-17-19(22-21(25)20(17)24-23-18)15-11-14(26-2)9-10-16(15)27-3/h5-11,19H,4H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKeyJNDIQNFZMGNFJS-LJQANCHMSA-N
MW379.42 g/mol
LogP3.33
Rot. Bonds6

About (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 1489850) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID1489850
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)ccc2OC)NC3=O)cc1
InChIInChI=1S/C21H21N3O4/c1-4-28-13-7-5-12(6-8-13)18-17-19(22-21(25)20(17)24-23-18)15-11-14(26-2)9-10-16(15)27-3/h5-11,19H,4H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKeyJNDIQNFZMGNFJS-LJQANCHMSA-N
XLogP3.33
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 20854715
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 20854716
(4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 92700888
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 44825113
4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874493
(8R)-8-(2,5-dimethoxyphenyl)-10-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076117
5-(2,5-dimethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3155906
3-(3-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 19616411
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4775382
(4S)-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489876
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858654
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489900

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (CID 1489850) is (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)ccc2OC)NC3=O)cc1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JNDIQNFZMGNFJS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-28-13-7-5-12(6-8-13)18-17-19(22-21(25)20(17)24-23-18)15-11-14(26-2)9-10-16(15)27-3/h5-11,19H,4H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 379.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 1489850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).