4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol

C16H11F3N2O4 — CID 146673157

IUPAC4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
SMILESOc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O4/c17-16(18,19)15-11(7-1-3-8(22)4-2-7)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,22-25H,(H,20,21)
InChIKeyZGYXFHLAPGZNDW-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.58
Rot. Bonds2

About 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol

4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol (PubChem CID 146673157) has the molecular formula C16H11F3N2O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
PubChem CID146673157
Molecular FormulaC16H11F3N2O4
Molecular Weight352.27 g/mol
Exact Mass352.07
IUPAC Name4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
SMILESOc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N2O4/c17-16(18,19)15-11(7-1-3-8(22)4-2-7)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,22-25H,(H,20,21)
InChIKeyZGYXFHLAPGZNDW-UHFFFAOYSA-N
XLogP3.58
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.58
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 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol (CID 146673157) is 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol is Oc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
The InChIKey is ZGYXFHLAPGZNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4/c17-16(18,19)15-11(7-1-3-8(22)4-2-7)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,22-25H,(H,20,21).
What are the key properties of 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol has a molecular weight of 352.27 g/mol, XLogP of 3.58, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol is sourced from PubChem (CID 146673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).