3-bromo-4-nitro-1-propylpyrazol-5-amine

C6H9BrN4O2 — CID 69423461

IUPAC3-bromo-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C6H9BrN4O2/c1-2-3-10-6(8)4(11(12)13)5(7)9-10/h2-3,8H2,1H3
InChIKeyXLFLYBWJODSDED-UHFFFAOYSA-N
MW249.07 g/mol
LogP1.55
Rot. Bonds3

About 3-bromo-4-nitro-1-propylpyrazol-5-amine

3-bromo-4-nitro-1-propylpyrazol-5-amine (PubChem CID 69423461) has the molecular formula C6H9BrN4O2 and a molecular weight of 249.07 g/mol. Its IUPAC name is 3-bromo-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-4-nitro-1-propylpyrazol-5-amine
PubChem CID69423461
Molecular FormulaC6H9BrN4O2
Molecular Weight249.07 g/mol
Exact Mass247.99
IUPAC Name3-bromo-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C6H9BrN4O2/c1-2-3-10-6(8)4(11(12)13)5(7)9-10/h2-3,8H2,1H3
InChIKeyXLFLYBWJODSDED-UHFFFAOYSA-N
XLogP1.55
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
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

1H-Pyrazole-3,5-diamine, 1-methyl-4-nitro-
CID 11378636
3,5-Dinitro-1-(nitromethyl)pyrazol-4-amine
CID 166068033
3-amino-5-(N,N-dimethylaminomethylene)amino-1-methyl-4-nitropyrazole
CID 129786553
3,5-Bis(dimethylaminomethylene)amino-1-ethyl-4-nitropyrazole
CID 129786625
1-Methyl-3,4-dinitropyrazol-5-amine
CID 131300891
1-(4-Amino-3,5-dinitropyrazol-1-yl)-2-nitrazapropane
CID 139177428
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-Methyl-3,5-dinitropyrazol-4-amine
CID 21821786
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of 3-bromo-4-nitro-1-propylpyrazol-5-amine (CID 69423461) is 3-bromo-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-bromo-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for 3-bromo-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(Br)c([N+](=O)[O-])c1N.
What is the InChIKey of 3-bromo-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is XLFLYBWJODSDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O2/c1-2-3-10-6(8)4(11(12)13)5(7)9-10/h2-3,8H2,1H3.
What are the key properties of 3-bromo-4-nitro-1-propylpyrazol-5-amine?
3-bromo-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 249.07 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 69423461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).