2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide

C7H8BrN5O4 — CID 61192616

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8BrN5O4/c1-3(6(14)10-7(9)15)12-2-4(8)5(11-12)13(16)17/h2-3H,1H3,(H3,9,10,14,15)
InChIKeyJJWWXXSJJIABIZ-UHFFFAOYSA-N
MW306.08 g/mol
LogP0.31
Rot. Bonds3

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

2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide (PubChem CID 61192616) has the molecular formula C7H8BrN5O4 and a molecular weight of 306.08 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide
PubChem CID61192616
Molecular FormulaC7H8BrN5O4
Molecular Weight306.08 g/mol
Exact Mass304.98
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide
SMILESCC(C(=O)NC(N)=O)n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H8BrN5O4/c1-3(6(14)10-7(9)15)12-2-4(8)5(11-12)13(16)17/h2-3H,1H3,(H3,9,10,14,15)
InChIKeyJJWWXXSJJIABIZ-UHFFFAOYSA-N
XLogP0.31
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-carbamoylpropanamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide (CID 61192616) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide is CC(C(=O)NC(N)=O)n1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide?
The InChIKey is JJWWXXSJJIABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN5O4/c1-3(6(14)10-7(9)15)12-2-4(8)5(11-12)13(16)17/h2-3H,1H3,(H3,9,10,14,15).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide has a molecular weight of 306.08 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-carbamoylpropanamide is sourced from PubChem (CID 61192616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).