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

C8H13BrN4O2 — CID 174469234

IUPAC3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(Br)c([N+](=O)[O-])c1NCC
InChIInChI=1S/C8H13BrN4O2/c1-3-5-12-8(10-4-2)6(13(14)15)7(9)11-12/h10H,3-5H2,1-2H3
InChIKeyPQDXQIYQALTAFJ-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.40
Rot. Bonds5

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

3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 174469234) has the molecular formula C8H13BrN4O2 and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID174469234
Molecular FormulaC8H13BrN4O2
Molecular Weight277.12 g/mol
Exact Mass276.02
IUPAC Name3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(Br)c([N+](=O)[O-])c1NCC
InChIInChI=1S/C8H13BrN4O2/c1-3-5-12-8(10-4-2)6(13(14)15)7(9)11-12/h10H,3-5H2,1-2H3
InChIKeyPQDXQIYQALTAFJ-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine (CID 174469234) is 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(Br)c([N+](=O)[O-])c1NCC.
What is the InChIKey of 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is PQDXQIYQALTAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2/c1-3-5-12-8(10-4-2)6(13(14)15)7(9)11-12/h10H,3-5H2,1-2H3.
What are the key properties of 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine?
3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 277.12 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 174469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).