2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione

C26H19Cl2N3O3 — CID 59446728

IUPAC2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(O)(c1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H19Cl2N3O3/c27-22-10-9-19(13-23(22)28)26(34,18-7-5-16(6-8-18)17-14-29-30-15-17)11-12-31-24(32)20-3-1-2-4-21(20)25(31)33/h1-10,13-15,34H,11-12H2,(H,29,30)
InChIKeyCITZNEIYSATCEW-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.31
Rot. Bonds6

About 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione

2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione (PubChem CID 59446728) has the molecular formula C26H19Cl2N3O3 and a molecular weight of 492.36 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione
PubChem CID59446728
Molecular FormulaC26H19Cl2N3O3
Molecular Weight492.36 g/mol
Exact Mass491.08
IUPAC Name2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(O)(c1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H19Cl2N3O3/c27-22-10-9-19(13-23(22)28)26(34,18-7-5-16(6-8-18)17-14-29-30-15-17)11-12-31-24(32)20-3-1-2-4-21(20)25(31)33/h1-10,13-15,34H,11-12H2,(H,29,30)
InChIKeyCITZNEIYSATCEW-UHFFFAOYSA-N
XLogP5.31
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione (CID 59446728) is 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(O)(c1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is CITZNEIYSATCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O3/c27-22-10-9-19(13-23(22)28)26(34,18-7-5-16(6-8-18)17-14-29-30-15-17)11-12-31-24(32)20-3-1-2-4-21(20)25(31)33/h1-10,13-15,34H,11-12H2,(H,29,30).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione?
2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 492.36 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-3-hydroxy-3-[4-(1H-pyrazol-4-yl)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 59446728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).