methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate

C9H11BrN4O5 — CID 19567856

IUPACmethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H11BrN4O5/c1-19-8(16)4-11-7(15)2-3-13-5-6(10)9(12-13)14(17)18/h5H,2-4H2,1H3,(H,11,15)
InChIKeyGOFWGZUWFVSGMR-UHFFFAOYSA-N
MW335.11 g/mol
LogP0.23
Rot. Bonds6

About methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate

methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate (PubChem CID 19567856) has the molecular formula C9H11BrN4O5 and a molecular weight of 335.11 g/mol. Its IUPAC name is methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate
PubChem CID19567856
Molecular FormulaC9H11BrN4O5
Molecular Weight335.11 g/mol
Exact Mass333.99
IUPAC Namemethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H11BrN4O5/c1-19-8(16)4-11-7(15)2-3-13-5-6(10)9(12-13)14(17)18/h5H,2-4H2,1H3,(H,11,15)
InChIKeyGOFWGZUWFVSGMR-UHFFFAOYSA-N
XLogP0.23
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate?
The IUPAC name of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate (CID 19567856) is methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate.
What is the SMILES notation for methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate?
The canonical SMILES for methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate is COC(=O)CNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate?
The InChIKey is GOFWGZUWFVSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O5/c1-19-8(16)4-11-7(15)2-3-13-5-6(10)9(12-13)14(17)18/h5H,2-4H2,1H3,(H,11,15).
What are the key properties of methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate?
methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate has a molecular weight of 335.11 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]acetate is sourced from PubChem (CID 19567856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).