(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol

C11H10BrN3O3 — CID 55185224

IUPAC(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrN3O3/c1-7(16)8-2-3-10(11(4-8)15(17)18)14-6-9(12)5-13-14/h2-7,16H,1H3/t7-/m0/s1
InChIKeyPJYZAYJSXLDSON-ZETCQYMHSA-N
MW312.12 g/mol
LogP2.60
Rot. Bonds3

About (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol

(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol (PubChem CID 55185224) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
PubChem CID55185224
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrN3O3/c1-7(16)8-2-3-10(11(4-8)15(17)18)14-6-9(12)5-13-14/h2-7,16H,1H3/t7-/m0/s1
InChIKeyPJYZAYJSXLDSON-ZETCQYMHSA-N
XLogP2.60
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.60
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'}

Analyze (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[4-(4-bromopyrazol-1-yl)-3-chlorophenyl]ethanol
CID 63372280
4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde
CID 54909745
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621
(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 78993862
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol
CID 78938569
(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
CID 78941404
(1R)-1-[4-(3-cyclopropylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372046
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-(4-bromo-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 55211658
1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
CID 62873582

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol (CID 55185224) is (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol is C[C@H](O)c1ccc(-n2cc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is PJYZAYJSXLDSON-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-7(16)8-2-3-10(11(4-8)15(17)18)14-6-9(12)5-13-14/h2-7,16H,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol?
(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 312.12 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 55185224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).