1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol

C12H10F3N3O3 — CID 109411677

IUPAC1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(C(O)Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)11-4-5-17(16-11)7-10(19)8-2-1-3-9(6-8)18(20)21/h1-6,10,19H,7H2
InChIKeyINHDCHUACMFHGM-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.54
Rot. Bonds4

About 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol

1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol (PubChem CID 109411677) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
PubChem CID109411677
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(C(O)Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)11-4-5-17(16-11)7-10(19)8-2-1-3-9(6-8)18(20)21/h1-6,10,19H,7H2
InChIKeyINHDCHUACMFHGM-UHFFFAOYSA-N
XLogP2.54
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187
1-(3-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411694
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
7-hydroxy-7-(3-nitrophenyl)heptanenitrile
CID 134903273
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
4-nitro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588590

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol?
The IUPAC name of 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol (CID 109411677) is 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol?
The canonical SMILES for 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol is O=[N+]([O-])c1cccc(C(O)Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol?
The InChIKey is INHDCHUACMFHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)11-4-5-17(16-11)7-10(19)8-2-1-3-9(6-8)18(20)21/h1-6,10,19H,7H2.
What are the key properties of 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol?
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol has a molecular weight of 301.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 109411677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).