4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole

C9H14BrN3O4 — CID 63630427

IUPAC4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
SMILESCCOC(Cn1cc(Br)c([N+](=O)[O-])n1)OCC
InChIInChI=1S/C9H14BrN3O4/c1-3-16-8(17-4-2)6-12-5-7(10)9(11-12)13(14)15/h5,8H,3-4,6H2,1-2H3
InChIKeyLCOQBSLCKVESGL-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.95
Rot. Bonds7

About 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole

4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole (PubChem CID 63630427) has the molecular formula C9H14BrN3O4 and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
PubChem CID63630427
Molecular FormulaC9H14BrN3O4
Molecular Weight308.13 g/mol
Exact Mass307.02
IUPAC Name4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
SMILESCCOC(Cn1cc(Br)c([N+](=O)[O-])n1)OCC
InChIInChI=1S/C9H14BrN3O4/c1-3-16-8(17-4-2)6-12-5-7(10)9(11-12)13(14)15/h5,8H,3-4,6H2,1-2H3
InChIKeyLCOQBSLCKVESGL-UHFFFAOYSA-N
XLogP1.95
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
1-(4-bromo-3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61175285
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
CID 106455810
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol
CID 154734006
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole?
The IUPAC name of 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole (CID 63630427) is 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole is CCOC(Cn1cc(Br)c([N+](=O)[O-])n1)OCC.
What is the InChIKey of 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole?
The InChIKey is LCOQBSLCKVESGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O4/c1-3-16-8(17-4-2)6-12-5-7(10)9(11-12)13(14)15/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole?
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole has a molecular weight of 308.13 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole is sourced from PubChem (CID 63630427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).