(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol

C15H13N3O3 — CID 78938569

IUPAC(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol
SMILESC[C@H](O)c1ccc(-n2ncc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O3/c1-10(19)11-6-7-14(15(8-11)18(20)21)17-13-5-3-2-4-12(13)9-16-17/h2-10,19H,1H3/t10-/m0/s1
InChIKeyAQVFVRWXXFFMJK-JTQLQIEISA-N
MW283.29 g/mol
LogP2.99
Rot. Bonds3

About (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol

(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol (PubChem CID 78938569) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol
PubChem CID78938569
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol
SMILESC[C@H](O)c1ccc(-n2ncc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O3/c1-10(19)11-6-7-14(15(8-11)18(20)21)17-13-5-3-2-4-12(13)9-16-17/h2-10,19H,1H3/t10-/m0/s1
InChIKeyAQVFVRWXXFFMJK-JTQLQIEISA-N
XLogP2.99
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.99
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

(4-indazol-1-yl-3-nitrophenyl)methanol
CID 62142480
(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
CID 78941404
(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
CID 55185224
(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372268
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-(2-indazol-1-ylphenyl)ethanone
CID 15712135
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
(1R)-1-[4-(4-chloro-3-methylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 78993862
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol?
The IUPAC name of (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol (CID 78938569) is (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol?
The canonical SMILES for (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol is C[C@H](O)c1ccc(-n2ncc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol?
The InChIKey is AQVFVRWXXFFMJK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10(19)11-6-7-14(15(8-11)18(20)21)17-13-5-3-2-4-12(13)9-16-17/h2-10,19H,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol?
(1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol has a molecular weight of 283.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-indazol-1-yl-3-nitrophenyl)ethanol is sourced from PubChem (CID 78938569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).