2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol

C21H17ClN2O2 — CID 136931811

IUPAC2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESOc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2O2/c22-15-7-9-16(10-8-15)24-20(14-5-11-17(25)12-6-14)13-19(23-24)18-3-1-2-4-21(18)26/h1-12,20,25-26H,13H2
InChIKeyNWSQLUABZAZNLT-UHFFFAOYSA-N
MW364.83 g/mol
LogP5.11
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol

2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 136931811) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID136931811
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESOc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN2O2/c22-15-7-9-16(10-8-15)24-20(14-5-11-17(25)12-6-14)13-19(23-24)18-3-1-2-4-21(18)26/h1-12,20,25-26H,13H2
InChIKeyNWSQLUABZAZNLT-UHFFFAOYSA-N
XLogP5.11
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 136931811) is 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol is Oc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is NWSQLUABZAZNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c22-15-7-9-16(10-8-15)24-20(14-5-11-17(25)12-6-14)13-19(23-24)18-3-1-2-4-21(18)26/h1-12,20,25-26H,13H2.
What are the key properties of 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol?
2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 364.83 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 136931811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).