(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C20H17Cl2N3O3 — CID 136810811

IUPAC(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-28-9-8-25-19(11-6-7-13(21)14(22)10-11)16-17(23-24-18(16)20(25)27)12-4-2-3-5-15(12)26/h2-7,10,19,26H,8-9H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyNRDOKRRLFNBWTL-LJQANCHMSA-N
MW418.28 g/mol
LogP4.28
Rot. Bonds5

About (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136810811) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136810811
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-28-9-8-25-19(11-6-7-13(21)14(22)10-11)16-17(23-24-18(16)20(25)27)12-4-2-3-5-15(12)26/h2-7,10,19,26H,8-9H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyNRDOKRRLFNBWTL-LJQANCHMSA-N
XLogP4.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767316
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4971359
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886232
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555218
3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859794
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
(4R)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767282
3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4885765
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902823
(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783985
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657216
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586760

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136810811) is (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NRDOKRRLFNBWTL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-28-9-8-25-19(11-6-7-13(21)14(22)10-11)16-17(23-24-18(16)20(25)27)12-4-2-3-5-15(12)26/h2-7,10,19,26H,8-9H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 418.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136810811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).