(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol

C12H12BrN3O3 — CID 99822168

IUPAC(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol
SMILESCc1cc([N+](=O)[O-])nn1C[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C12H12BrN3O3/c1-8-5-12(16(18)19)14-15(8)7-11(17)9-3-2-4-10(13)6-9/h2-6,11,17H,7H2,1H3/t11-/m0/s1
InChIKeyNVTAWQGVNQKUSW-NSHDSACASA-N
MW326.15 g/mol
LogP2.60
Rot. Bonds4

About (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol

(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol (PubChem CID 99822168) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol
PubChem CID99822168
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol
SMILESCc1cc([N+](=O)[O-])nn1C[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C12H12BrN3O3/c1-8-5-12(16(18)19)14-15(8)7-11(17)9-3-2-4-10(13)6-9/h2-6,11,17H,7H2,1H3/t11-/m0/s1
InChIKeyNVTAWQGVNQKUSW-NSHDSACASA-N
XLogP2.60
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
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 (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)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

2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
1-(3-bromophenyl)-2-(2-methylimidazol-1-yl)ethanol
CID 110885644
2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 99783327
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969248
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol?
The IUPAC name of (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol (CID 99822168) is (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol?
The canonical SMILES for (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol is Cc1cc([N+](=O)[O-])nn1C[C@H](O)c1cccc(Br)c1.
What is the InChIKey of (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol?
The InChIKey is NVTAWQGVNQKUSW-NSHDSACASA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-8-5-12(16(18)19)14-15(8)7-11(17)9-3-2-4-10(13)6-9/h2-6,11,17H,7H2,1H3/t11-/m0/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol?
(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol has a molecular weight of 326.15 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol is sourced from PubChem (CID 99822168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).