4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol

C15H12N2O3 — CID 136664717

IUPAC4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol
SMILESOc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1O
InChIInChI=1S/C15H12N2O3/c18-12-7-6-10(14(19)15(12)20)13-11(8-16-17-13)9-4-2-1-3-5-9/h1-8,18-20H,(H,16,17)
InChIKeyKXOXSTSZORACEG-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.86
Rot. Bonds2

About 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol

4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol (PubChem CID 136664717) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol
PubChem CID136664717
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol
SMILESOc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1O
InChIInChI=1S/C15H12N2O3/c18-12-7-6-10(14(19)15(12)20)13-11(8-16-17-13)9-4-2-1-3-5-9/h1-8,18-20H,(H,16,17)
InChIKeyKXOXSTSZORACEG-UHFFFAOYSA-N
XLogP2.86
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol?
The IUPAC name of 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol (CID 136664717) is 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol?
The canonical SMILES for 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol is Oc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1O.
What is the InChIKey of 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol?
The InChIKey is KXOXSTSZORACEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-12-7-6-10(14(19)15(12)20)13-11(8-16-17-13)9-4-2-1-3-5-9/h1-8,18-20H,(H,16,17).
What are the key properties of 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol?
4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol has a molecular weight of 268.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-1H-pyrazol-5-yl)benzene-1,2,3-triol is sourced from PubChem (CID 136664717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).