4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol

C21H15ClF2N2O2 — CID 136931815

IUPAC4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol
SMILESOc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2cc(F)c(O)c(F)c2)C1
InChIInChI=1S/C21H15ClF2N2O2/c22-13-4-3-5-14(10-13)26-19(12-8-16(23)21(28)17(24)9-12)11-18(25-26)15-6-1-2-7-20(15)27/h1-10,19,27-28H,11H2
InChIKeyCSCSBBSQLJHGCJ-UHFFFAOYSA-N
MW400.81 g/mol
LogP5.39
Rot. Bonds3

About 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol

4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol (PubChem CID 136931815) has the molecular formula C21H15ClF2N2O2 and a molecular weight of 400.81 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol
PubChem CID136931815
Molecular FormulaC21H15ClF2N2O2
Molecular Weight400.81 g/mol
Exact Mass400.08
IUPAC Name4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol
SMILESOc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2cc(F)c(O)c(F)c2)C1
InChIInChI=1S/C21H15ClF2N2O2/c22-13-4-3-5-14(10-13)26-19(12-8-16(23)21(28)17(24)9-12)11-18(25-26)15-6-1-2-7-20(15)27/h1-10,19,27-28H,11H2
InChIKeyCSCSBBSQLJHGCJ-UHFFFAOYSA-N
XLogP5.39
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.81
LogP ≤ 55.39
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

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
4-[2,3-Bis(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145988891

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol (CID 136931815) is 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol is Oc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2cc(F)c(O)c(F)c2)C1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol?
The InChIKey is CSCSBBSQLJHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O2/c22-13-4-3-5-14(10-13)26-19(12-8-16(23)21(28)17(24)9-12)11-18(25-26)15-6-1-2-7-20(15)27/h1-10,19,27-28H,11H2.
What are the key properties of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol?
4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol has a molecular weight of 400.81 g/mol, XLogP of 5.39, 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]-2,6-difluorophenol is sourced from PubChem (CID 136931815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).