4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole

C9H10BrN5O2 — CID 55039953

IUPAC4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCCn1cc(Cn2cc(Br)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C9H10BrN5O2/c1-2-13-4-7(3-11-13)5-14-6-8(10)9(12-14)15(16)17/h3-4,6H,2,5H2,1H3
InChIKeyUJXTZNQMDRLVFC-UHFFFAOYSA-N
MW300.12 g/mol
LogP1.82
Rot. Bonds4

About 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole

4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole (PubChem CID 55039953) has the molecular formula C9H10BrN5O2 and a molecular weight of 300.12 g/mol. Its IUPAC name is 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
PubChem CID55039953
Molecular FormulaC9H10BrN5O2
Molecular Weight300.12 g/mol
Exact Mass299.00
IUPAC Name4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
SMILESCCn1cc(Cn2cc(Br)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C9H10BrN5O2/c1-2-13-4-7(3-11-13)5-14-6-8(10)9(12-14)15(16)17/h3-4,6H,2,5H2,1H3
InChIKeyUJXTZNQMDRLVFC-UHFFFAOYSA-N
XLogP1.82
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole
CID 66153231
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
4-bromo-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-nitropyrazole
CID 66155226
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608639
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine
CID 103057250

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole (CID 55039953) is 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole is CCn1cc(Cn2cc(Br)c([N+](=O)[O-])n2)cn1.
What is the InChIKey of 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
The InChIKey is UJXTZNQMDRLVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O2/c1-2-13-4-7(3-11-13)5-14-6-8(10)9(12-14)15(16)17/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole?
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole has a molecular weight of 300.12 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole is sourced from PubChem (CID 55039953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).