3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22Cl2N4O2 — CID 135657186

IUPAC3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCN(C)CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N4O2/c1-27(2)10-3-11-28-21(13-4-6-14(23)7-5-13)18-19(25-26-20(18)22(28)30)16-9-8-15(24)12-17(16)29/h4-9,12,21,29H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyCZEYOONATWUTGQ-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.59
Rot. Bonds6

About 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657186) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135657186
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCN(C)CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N4O2/c1-27(2)10-3-11-28-21(13-4-6-14(23)7-5-13)18-19(25-26-20(18)22(28)30)16-9-8-15(24)12-17(16)29/h4-9,12,21,29H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyCZEYOONATWUTGQ-UHFFFAOYSA-N
XLogP4.59
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666534
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666852
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666946
4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-5-[3-(propan-2-yloxy)propyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458528
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(2-phenylethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135458530
4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 4204370
3-(2-Hydroxy-5-methylphenyl)-5-(oxan-4-yl)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 170943291
(4s)-4-(4-Hydroxyphenyl)-3-Phenyl-4,5-Dihydropyrrolo[3,4-C]pyrazol-6(1h)-One
CID 92142115
4-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 4897462
3-(4-fluorophenyl)-4-(3-hydroxyphenyl)-5-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 16014227
4-(3-chlorophenyl)-5-(3-methoxypropyl)-3-(6-oxo-1-cyclohexa-2,4-dienylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 666179
4-(4-fluorophenyl)-3-(2-hydroxyphenyl)-5-(tetrahydrofuran-2-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 667306

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657186) is 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CN(C)CCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3O)c2C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CZEYOONATWUTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-27(2)10-3-11-28-21(13-4-6-14(23)7-5-13)18-19(25-26-20(18)22(28)30)16-9-8-15(24)12-17(16)29/h4-9,12,21,29H,3,10-11H2,1-2H3,(H,25,26).
What are the key properties of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 445.35 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).