4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol

C17H14FN3O5 — CID 141280969

IUPAC4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(Oc2cc(O)cc(O)c2-c2ccnn2CCF)cc1
InChIInChI=1S/C17H14FN3O5/c18-6-8-20-14(5-7-19-20)17-15(23)9-12(22)10-16(17)26-13-3-1-11(2-4-13)21(24)25/h1-5,7,9-10,22-23H,6,8H2
InChIKeyDDZHEHMDMMQSGF-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.63
Rot. Bonds6

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

4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol (PubChem CID 141280969) has the molecular formula C17H14FN3O5 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol
PubChem CID141280969
Molecular FormulaC17H14FN3O5
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(Oc2cc(O)cc(O)c2-c2ccnn2CCF)cc1
InChIInChI=1S/C17H14FN3O5/c18-6-8-20-14(5-7-19-20)17-15(23)9-12(22)10-16(17)26-13-3-1-11(2-4-13)21(24)25/h1-5,7,9-10,22-23H,6,8H2
InChIKeyDDZHEHMDMMQSGF-UHFFFAOYSA-N
XLogP3.63
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol?
The IUPAC name of 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol (CID 141280969) is 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol.
What is the SMILES notation for 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol?
The canonical SMILES for 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol is O=[N+]([O-])c1ccc(Oc2cc(O)cc(O)c2-c2ccnn2CCF)cc1.
What is the InChIKey of 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol?
The InChIKey is DDZHEHMDMMQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5/c18-6-8-20-14(5-7-19-20)17-15(23)9-12(22)10-16(17)26-13-3-1-11(2-4-13)21(24)25/h1-5,7,9-10,22-23H,6,8H2.
What are the key properties of 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol?
4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol has a molecular weight of 359.31 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroethyl)pyrazol-3-yl]-5-(4-nitrophenoxy)benzene-1,3-diol is sourced from PubChem (CID 141280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).