(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

C12H10F3N3O3 — CID 78962010

IUPAC(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESC[C@H](O)c1ccc(-n2cc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10F3N3O3/c1-7(19)8-2-3-10(11(4-8)18(20)21)17-6-9(5-16-17)12(13,14)15/h2-7,19H,1H3/t7-/m0/s1
InChIKeyXNVYCYBJUZIMJF-ZETCQYMHSA-N
MW301.22 g/mol
LogP2.85
Rot. Bonds3

About (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (PubChem CID 78962010) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
PubChem CID78962010
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESC[C@H](O)c1ccc(-n2cc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10F3N3O3/c1-7(19)8-2-3-10(11(4-8)18(20)21)17-6-9(5-16-17)12(13,14)15/h2-7,19H,1H3/t7-/m0/s1
InChIKeyXNVYCYBJUZIMJF-ZETCQYMHSA-N
XLogP2.85
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (CID 78962010) is (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is C[C@H](O)c1ccc(-n2cc(C(F)(F)F)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The InChIKey is XNVYCYBJUZIMJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-7(19)8-2-3-10(11(4-8)18(20)21)17-6-9(5-16-17)12(13,14)15/h2-7,19H,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
(1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol has a molecular weight of 301.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is sourced from PubChem (CID 78962010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).