1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol

C13H11F4N3O4 — CID 155956918

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol
SMILESCOc1ccc(F)cc1C(O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C13H11F4N3O4/c1-24-11-3-2-7(14)4-8(11)10(21)6-19-5-9(20(22)23)12(18-19)13(15,16)17/h2-5,10,21H,6H2,1H3
InChIKeyXVRDQEBFYAUANT-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.69
Rot. Bonds5

About 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol

1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol (PubChem CID 155956918) has the molecular formula C13H11F4N3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol
PubChem CID155956918
Molecular FormulaC13H11F4N3O4
Molecular Weight349.24 g/mol
Exact Mass349.07
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol
SMILESCOc1ccc(F)cc1C(O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C13H11F4N3O4/c1-24-11-3-2-7(14)4-8(11)10(21)6-19-5-9(20(22)23)12(18-19)13(15,16)17/h2-5,10,21H,6H2,1H3
InChIKeyXVRDQEBFYAUANT-UHFFFAOYSA-N
XLogP2.69
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol (CID 155956918) is 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol is COc1ccc(F)cc1C(O)Cn1cc([N+](=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol?
The InChIKey is XVRDQEBFYAUANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O4/c1-24-11-3-2-7(14)4-8(11)10(21)6-19-5-9(20(22)23)12(18-19)13(15,16)17/h2-5,10,21H,6H2,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol?
1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol has a molecular weight of 349.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 155956918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).