4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol

C17H16FN3O2 — CID 139392019

IUPAC4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol
SMILESCCc1cc(O)ccc1Nc1cc(-c2ccc(O)c(F)c2)[nH]n1
InChIInChI=1S/C17H16FN3O2/c1-2-10-7-12(22)4-5-14(10)19-17-9-15(20-21-17)11-3-6-16(23)13(18)8-11/h3-9,22-23H,2H2,1H3,(H2,19,20,21)
InChIKeyOALLWTLVZBGZKL-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.93
Rot. Bonds4

About 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol

4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol (PubChem CID 139392019) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol
PubChem CID139392019
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol
SMILESCCc1cc(O)ccc1Nc1cc(-c2ccc(O)c(F)c2)[nH]n1
InChIInChI=1S/C17H16FN3O2/c1-2-10-7-12(22)4-5-14(10)19-17-9-15(20-21-17)11-3-6-16(23)13(18)8-11/h3-9,22-23H,2H2,1H3,(H2,19,20,21)
InChIKeyOALLWTLVZBGZKL-UHFFFAOYSA-N
XLogP3.93
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol?
The IUPAC name of 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol (CID 139392019) is 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol.
What is the SMILES notation for 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol?
The canonical SMILES for 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol is CCc1cc(O)ccc1Nc1cc(-c2ccc(O)c(F)c2)[nH]n1.
What is the InChIKey of 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol?
The InChIKey is OALLWTLVZBGZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-2-10-7-12(22)4-5-14(10)19-17-9-15(20-21-17)11-3-6-16(23)13(18)8-11/h3-9,22-23H,2H2,1H3,(H2,19,20,21).
What are the key properties of 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol?
4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol has a molecular weight of 313.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-4-hydroxyanilino)-1H-pyrazol-5-yl]-2-fluorophenol is sourced from PubChem (CID 139392019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).