2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol

C15H12N2O4 — CID 135995957

IUPAC2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2cc(-c3c(O)cccc3O)[nH]n2)cc1O
InChIInChI=1S/C15H12N2O4/c18-11-5-4-8(6-14(11)21)9-7-10(17-16-9)15-12(19)2-1-3-13(15)20/h1-7,18-21H,(H,16,17)
InChIKeyXQBDGOIVZGLYPT-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.57
Rot. Bonds2

About 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol

2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol (PubChem CID 135995957) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID135995957
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2cc(-c3c(O)cccc3O)[nH]n2)cc1O
InChIInChI=1S/C15H12N2O4/c18-11-5-4-8(6-14(11)21)9-7-10(17-16-9)15-12(19)2-1-3-13(15)20/h1-7,18-21H,(H,16,17)
InChIKeyXQBDGOIVZGLYPT-UHFFFAOYSA-N
XLogP2.57
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol (CID 135995957) is 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol is Oc1ccc(-c2cc(-c3c(O)cccc3O)[nH]n2)cc1O.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is XQBDGOIVZGLYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-11-5-4-8(6-14(11)21)9-7-10(17-16-9)15-12(19)2-1-3-13(15)20/h1-7,18-21H,(H,16,17).
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol?
2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 284.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 135995957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).