3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

C22H26Cl2N4O2 — CID 75683424

IUPAC3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)CCCN1C(=O)C2NNC(c3ccc(Cl)cc3O)C2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N4O2/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/h4-9,12,18-21,25-26,29H,3,10-11H2,1-2H3
InChIKeyNUYCCRHHRFXDJA-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.37
Rot. Bonds6

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

3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 75683424) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID75683424
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)CCCN1C(=O)C2NNC(c3ccc(Cl)cc3O)C2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N4O2/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/h4-9,12,18-21,25-26,29H,3,10-11H2,1-2H3
InChIKeyNUYCCRHHRFXDJA-UHFFFAOYSA-N
XLogP3.37
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 75683424) is 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is CN(C)CCCN1C(=O)C2NNC(c3ccc(Cl)cc3O)C2C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is NUYCCRHHRFXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/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/h4-9,12,18-21,25-26,29H,3,10-11H2,1-2H3.
What are the key properties of 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 449.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-[3-(dimethylamino)propyl]-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 75683424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).