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

C22H18ClFN2O2 — CID 136931818

IUPAC4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
SMILESCC1C(c2ccccc2O)=NN(c2cccc(Cl)c2)C1c1ccc(O)c(F)c1
InChIInChI=1S/C22H18ClFN2O2/c1-13-21(17-7-2-3-8-19(17)27)25-26(16-6-4-5-15(23)12-16)22(13)14-9-10-20(28)18(24)11-14/h2-13,22,27-28H,1H3
InChIKeyQVZNQKWYDREXEZ-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.49
Rot. Bonds3

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

4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol (PubChem CID 136931818) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
PubChem CID136931818
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC Name4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
SMILESCC1C(c2ccccc2O)=NN(c2cccc(Cl)c2)C1c1ccc(O)c(F)c1
InChIInChI=1S/C22H18ClFN2O2/c1-13-21(17-7-2-3-8-19(17)27)25-26(16-6-4-5-15(23)12-16)22(13)14-9-10-20(28)18(24)11-14/h2-13,22,27-28H,1H3
InChIKeyQVZNQKWYDREXEZ-UHFFFAOYSA-N
XLogP5.49
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.49
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 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol (CID 136931818) is 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol is CC1C(c2ccccc2O)=NN(c2cccc(Cl)c2)C1c1ccc(O)c(F)c1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The InChIKey is QVZNQKWYDREXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c1-13-21(17-7-2-3-8-19(17)27)25-26(16-6-4-5-15(23)12-16)22(13)14-9-10-20(28)18(24)11-14/h2-13,22,27-28H,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
4-[2-(3-chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol has a molecular weight of 396.85 g/mol, XLogP of 5.49, 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)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 136931818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).