4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol

C21H16ClFN2O3 — CID 136931814

IUPAC4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(O)c(F)c3)C2)c(O)c1
InChIInChI=1S/C21H16ClFN2O3/c22-13-2-1-3-14(9-13)25-19(12-4-7-20(27)17(23)8-12)11-18(24-25)16-6-5-15(26)10-21(16)28/h1-10,19,26-28H,11H2
InChIKeyVNOPTNCUEVRKCG-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.95
Rot. Bonds3

About 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol

4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol (PubChem CID 136931814) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol
PubChem CID136931814
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(O)c(F)c3)C2)c(O)c1
InChIInChI=1S/C21H16ClFN2O3/c22-13-2-1-3-14(9-13)25-19(12-4-7-20(27)17(23)8-12)11-18(24-25)16-6-5-15(26)10-21(16)28/h1-10,19,26-28H,11H2
InChIKeyVNOPTNCUEVRKCG-UHFFFAOYSA-N
XLogP4.95
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol (CID 136931814) is 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol is Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(O)c(F)c3)C2)c(O)c1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol?
The InChIKey is VNOPTNCUEVRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c22-13-2-1-3-14(9-13)25-19(12-4-7-20(27)17(23)8-12)11-18(24-25)16-6-5-15(26)10-21(16)28/h1-10,19,26-28H,11H2.
What are the key properties of 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol?
4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol has a molecular weight of 398.82 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-3-(3-fluoro-4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136931814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).