1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol

C6H8BrN3O3 — CID 61175480

IUPAC1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
SMILESCC(O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H8BrN3O3/c1-4(11)2-9-3-5(7)6(8-9)10(12)13/h3-4,11H,2H2,1H3
InChIKeyGMBQCXFJLGEISZ-UHFFFAOYSA-N
MW250.05 g/mol
LogP0.93
Rot. Bonds3

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

1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol (PubChem CID 61175480) has the molecular formula C6H8BrN3O3 and a molecular weight of 250.05 g/mol. Its IUPAC name is 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
PubChem CID61175480
Molecular FormulaC6H8BrN3O3
Molecular Weight250.05 g/mol
Exact Mass248.97
IUPAC Name1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
SMILESCC(O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H8BrN3O3/c1-4(11)2-9-3-5(7)6(8-9)10(12)13/h3-4,11H,2H2,1H3
InChIKeyGMBQCXFJLGEISZ-UHFFFAOYSA-N
XLogP0.93
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 50.93
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 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol (CID 61175480) is 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol is CC(O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is GMBQCXFJLGEISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O3/c1-4(11)2-9-3-5(7)6(8-9)10(12)13/h3-4,11H,2H2,1H3.
What are the key properties of 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol?
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 250.05 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 61175480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).