4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole

C9H14BrN3O3 — CID 106455810

IUPAC4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
SMILESCC(C)COCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H14BrN3O3/c1-7(2)6-16-4-3-12-5-8(10)9(11-12)13(14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyITUWKTBRMUEOLR-UHFFFAOYSA-N
MW292.13 g/mol
LogP2.23
Rot. Bonds6

About 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole

4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole (PubChem CID 106455810) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
PubChem CID106455810
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
SMILESCC(C)COCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H14BrN3O3/c1-7(2)6-16-4-3-12-5-8(10)9(11-12)13(14)15/h5,7H,3-4,6H2,1-2H3
InChIKeyITUWKTBRMUEOLR-UHFFFAOYSA-N
XLogP2.23
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole (CID 106455810) is 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole is CC(C)COCCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole?
The InChIKey is ITUWKTBRMUEOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-7(2)6-16-4-3-12-5-8(10)9(11-12)13(14)15/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole?
4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole has a molecular weight of 292.13 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole is sourced from PubChem (CID 106455810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).