N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine

C8H13BrN4O2 — CID 61387851

IUPACN-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
SMILESCC(C)NCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H13BrN4O2/c1-6(2)10-3-4-12-5-7(9)8(11-12)13(14)15/h5-6,10H,3-4H2,1-2H3
InChIKeySWQAKCHZTXOQLW-UHFFFAOYSA-N
MW277.12 g/mol
LogP1.55
Rot. Bonds5

About N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine

N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine (PubChem CID 61387851) has the molecular formula C8H13BrN4O2 and a molecular weight of 277.12 g/mol. Its IUPAC name is N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
PubChem CID61387851
Molecular FormulaC8H13BrN4O2
Molecular Weight277.12 g/mol
Exact Mass276.02
IUPAC NameN-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
SMILESCC(C)NCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H13BrN4O2/c1-6(2)10-3-4-12-5-7(9)8(11-12)13(14)15/h5-6,10H,3-4H2,1-2H3
InChIKeySWQAKCHZTXOQLW-UHFFFAOYSA-N
XLogP1.55
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.55
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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Related Compounds

4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
CID 106455810
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
3-(4-bromo-3-nitropyrazol-1-yl)-2,2-dimethylpropan-1-ol
CID 154734006
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine (CID 61387851) is N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine is CC(C)NCCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine?
The InChIKey is SWQAKCHZTXOQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2/c1-6(2)10-3-4-12-5-7(9)8(11-12)13(14)15/h5-6,10H,3-4H2,1-2H3.
What are the key properties of N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine?
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine has a molecular weight of 277.12 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 61387851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).