3-(4-bromo-3-nitropyrazol-1-yl)propanamide

C6H7BrN4O3 — CID 47350149

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H7BrN4O3/c7-4-3-10(2-1-5(8)12)9-6(4)11(13)14/h3H,1-2H2,(H2,8,12)
InChIKeyGTVYQFLGWHYXIT-UHFFFAOYSA-N
MW263.05 g/mol
LogP0.43
Rot. Bonds4

About 3-(4-bromo-3-nitropyrazol-1-yl)propanamide

3-(4-bromo-3-nitropyrazol-1-yl)propanamide (PubChem CID 47350149) has the molecular formula C6H7BrN4O3 and a molecular weight of 263.05 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)propanamide
PubChem CID47350149
Molecular FormulaC6H7BrN4O3
Molecular Weight263.05 g/mol
Exact Mass261.97
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H7BrN4O3/c7-4-3-10(2-1-5(8)12)9-6(4)11(13)14/h3H,1-2H2,(H2,8,12)
InChIKeyGTVYQFLGWHYXIT-UHFFFAOYSA-N
XLogP0.43
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.05
LogP ≤ 50.43
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-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)propanamide (CID 47350149) is 3-(4-bromo-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)propanamide is NC(=O)CCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The InChIKey is GTVYQFLGWHYXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN4O3/c7-4-3-10(2-1-5(8)12)9-6(4)11(13)14/h3H,1-2H2,(H2,8,12).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)propanamide has a molecular weight of 263.05 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 47350149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).