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

C17H12F4N2O3 — CID 136642220

IUPAC4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESOc1ccc(-c2n[nH]c(CC(F)(F)F)c2Oc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C17H12F4N2O3/c18-9-1-4-11(5-2-9)26-16-13(8-17(19,20)21)22-23-15(16)12-6-3-10(24)7-14(12)25/h1-7,24-25H,8H2,(H,22,23)
InChIKeyYJDQEESPRLOWMX-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.52
Rot. Bonds4

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

4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 136642220) has the molecular formula C17H12F4N2O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID136642220
Molecular FormulaC17H12F4N2O3
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Name4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESOc1ccc(-c2n[nH]c(CC(F)(F)F)c2Oc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C17H12F4N2O3/c18-9-1-4-11(5-2-9)26-16-13(8-17(19,20)21)22-23-15(16)12-6-3-10(24)7-14(12)25/h1-7,24-25H,8H2,(H,22,23)
InChIKeyYJDQEESPRLOWMX-UHFFFAOYSA-N
XLogP4.52
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol (CID 136642220) is 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol is Oc1ccc(-c2n[nH]c(CC(F)(F)F)c2Oc2ccc(F)cc2)c(O)c1.
What is the InChIKey of 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is YJDQEESPRLOWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O3/c18-9-1-4-11(5-2-9)26-16-13(8-17(19,20)21)22-23-15(16)12-6-3-10(24)7-14(12)25/h1-7,24-25H,8H2,(H,22,23).
What are the key properties of 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol?
4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 368.29 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenoxy)-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 136642220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).