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

C9H15BrN4O2 — CID 61177776

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H15BrN4O2/c1-3-12(4-2)5-6-13-7-8(10)9(11-13)14(15)16/h7H,3-6H2,1-2H3
InChIKeySOBIWWKVCJYGFE-UHFFFAOYSA-N
MW291.15 g/mol
LogP1.90
Rot. Bonds6

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

2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine (PubChem CID 61177776) has the molecular formula C9H15BrN4O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
PubChem CID61177776
Molecular FormulaC9H15BrN4O2
Molecular Weight291.15 g/mol
Exact Mass290.04
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H15BrN4O2/c1-3-12(4-2)5-6-13-7-8(10)9(11-13)14(15)16/h7H,3-6H2,1-2H3
InChIKeySOBIWWKVCJYGFE-UHFFFAOYSA-N
XLogP1.90
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine (CID 61177776) is 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine is CCN(CC)CCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine?
The InChIKey is SOBIWWKVCJYGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2/c1-3-12(4-2)5-6-13-7-8(10)9(11-13)14(15)16/h7H,3-6H2,1-2H3.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine?
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine has a molecular weight of 291.15 g/mol, XLogP of 1.90, 6 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-diethylethanamine is sourced from PubChem (CID 61177776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).