2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine

C7H11BrN4O2 — CID 61177778

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H11BrN4O2/c1-10(2)3-4-11-5-6(8)7(9-11)12(13)14/h5H,3-4H2,1-2H3
InChIKeyLMRHJRRWAMQYRQ-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.12
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine

2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine (PubChem CID 61177778) has the molecular formula C7H11BrN4O2 and a molecular weight of 263.09 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
PubChem CID61177778
Molecular FormulaC7H11BrN4O2
Molecular Weight263.09 g/mol
Exact Mass262.01
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H11BrN4O2/c1-10(2)3-4-11-5-6(8)7(9-11)12(13)14/h5H,3-4H2,1-2H3
InChIKeyLMRHJRRWAMQYRQ-UHFFFAOYSA-N
XLogP1.12
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.12
H-Bond Donors ≤ 50
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

2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427
4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
CID 106455810
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
CID 61175863
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine (CID 61177778) is 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine is CN(C)CCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine?
The InChIKey is LMRHJRRWAMQYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O2/c1-10(2)3-4-11-5-6(8)7(9-11)12(13)14/h5H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine?
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine has a molecular weight of 263.09 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 61177778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).