3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol

C8H12BrN3O3 — CID 154734006

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H12BrN3O3/c1-8(2,5-13)4-11-3-6(9)7(10-11)12(14)15/h3,13H,4-5H2,1-2H3
InChIKeyKSVDTQHUNYYNSE-UHFFFAOYSA-N
MW278.11 g/mol
LogP1.57
Rot. Bonds4

About 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol

3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol (PubChem CID 154734006) has the molecular formula C8H12BrN3O3 and a molecular weight of 278.11 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol
PubChem CID154734006
Molecular FormulaC8H12BrN3O3
Molecular Weight278.11 g/mol
Exact Mass277.01
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H12BrN3O3/c1-8(2,5-13)4-11-3-6(9)7(10-11)12(14)15/h3,13H,4-5H2,1-2H3
InChIKeyKSVDTQHUNYYNSE-UHFFFAOYSA-N
XLogP1.57
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 51.57
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

1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol (CID 154734006) is 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol is CC(C)(CO)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol?
The InChIKey is KSVDTQHUNYYNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3/c1-8(2,5-13)4-11-3-6(9)7(10-11)12(14)15/h3,13H,4-5H2,1-2H3.
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol?
3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol has a molecular weight of 278.11 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 154734006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).