2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol

C21H15ClN2O2 — CID 135585509

IUPAC2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1
InChIInChI=1S/C21H15ClN2O2/c22-15-8-6-14(7-9-15)19-13-20(18-12-17(25)10-11-21(18)26)24(23-19)16-4-2-1-3-5-16/h1-13,25-26H
InChIKeyCIWXARNBSXBHLE-UHFFFAOYSA-N
MW362.82 g/mol
LogP5.27
Rot. Bonds3

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

2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol (PubChem CID 135585509) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol
PubChem CID135585509
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1
InChIInChI=1S/C21H15ClN2O2/c22-15-8-6-14(7-9-15)19-13-20(18-12-17(25)10-11-21(18)26)24(23-19)16-4-2-1-3-5-16/h1-13,25-26H
InChIKeyCIWXARNBSXBHLE-UHFFFAOYSA-N
XLogP5.27
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol (CID 135585509) is 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol is Oc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol?
The InChIKey is CIWXARNBSXBHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2/c22-15-8-6-14(7-9-15)19-13-20(18-12-17(25)10-11-21(18)26)24(23-19)16-4-2-1-3-5-16/h1-13,25-26H.
What are the key properties of 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol?
2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol has a molecular weight of 362.82 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]benzene-1,4-diol is sourced from PubChem (CID 135585509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).