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

C21H17ClN2O3 — CID 136931819

IUPAC4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol
SMILESOc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C21H17ClN2O3/c22-14-6-8-15(9-7-14)24-18(13-5-10-20(26)21(27)11-13)12-17(23-24)16-3-1-2-4-19(16)25/h1-11,18,25-27H,12H2
InChIKeyIXICFJXYRFZSLI-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.81
Rot. Bonds3

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

4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol (PubChem CID 136931819) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol
PubChem CID136931819
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol
SMILESOc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C21H17ClN2O3/c22-14-6-8-15(9-7-14)24-18(13-5-10-20(26)21(27)11-13)12-17(23-24)16-3-1-2-4-19(16)25/h1-11,18,25-27H,12H2
InChIKeyIXICFJXYRFZSLI-UHFFFAOYSA-N
XLogP4.81
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol (CID 136931819) is 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol is Oc1ccc(C2CC(c3ccccc3O)=NN2c2ccc(Cl)cc2)cc1O.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol?
The InChIKey is IXICFJXYRFZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-14-6-8-15(9-7-14)24-18(13-5-10-20(26)21(27)11-13)12-17(23-24)16-3-1-2-4-19(16)25/h1-11,18,25-27H,12H2.
What are the key properties of 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol?
4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol has a molecular weight of 380.83 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136931819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).