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

C21H16ClFN2O2 — CID 136931816

IUPAC4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
SMILESOc1ccc(C2CC(c3ccccc3O)=NN2c2cccc(Cl)c2)cc1F
InChIInChI=1S/C21H16ClFN2O2/c22-14-4-3-5-15(11-14)25-19(13-8-9-21(27)17(23)10-13)12-18(24-25)16-6-1-2-7-20(16)26/h1-11,19,26-27H,12H2
InChIKeyTUKBHTJIIAMXQX-UHFFFAOYSA-N
MW382.82 g/mol
LogP5.25
Rot. Bonds3

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

4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol (PubChem CID 136931816) has the molecular formula C21H16ClFN2O2 and a molecular weight of 382.82 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
PubChem CID136931816
Molecular FormulaC21H16ClFN2O2
Molecular Weight382.82 g/mol
Exact Mass382.09
IUPAC Name4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
SMILESOc1ccc(C2CC(c3ccccc3O)=NN2c2cccc(Cl)c2)cc1F
InChIInChI=1S/C21H16ClFN2O2/c22-14-4-3-5-15(11-14)25-19(13-8-9-21(27)17(23)10-13)12-18(24-25)16-6-1-2-7-20(16)26/h1-11,19,26-27H,12H2
InChIKeyTUKBHTJIIAMXQX-UHFFFAOYSA-N
XLogP5.25
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.82
LogP ≤ 55.25
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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Related Compounds

2-[5-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4419144
4-[5-Tert-butyl-2-(3,4-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710712
5-[5-Tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 118710723
4-[2-(3-Chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol
CID 136931814
4-[2-(3-Chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 136931818
4-[2-(4-Chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol
CID 136931819
2-[5-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 3716559
2-(1,5-diphenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 248317
4-[5-Tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710711
4-[5-Tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710713
2-[5-(3,4-Dichlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 127050124
4-[3-(3-Chlorophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145981790

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol (CID 136931816) is 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol is Oc1ccc(C2CC(c3ccccc3O)=NN2c2cccc(Cl)c2)cc1F.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The InChIKey is TUKBHTJIIAMXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2/c22-14-4-3-5-15(11-14)25-19(13-8-9-21(27)17(23)10-13)12-18(24-25)16-6-1-2-7-20(16)26/h1-11,19,26-27H,12H2.
What are the key properties of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol has a molecular weight of 382.82 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 136931816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).