2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

C12H16N4O5 — CID 83058325

IUPAC2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H16N4O5/c1-2-12(11(18)19)5-3-6-15(12)10(17)8-14-7-4-9(13-14)16(20)21/h4,7H,2-3,5-6,8H2,1H3,(H,18,19)
InChIKeyOXYFZHJCLOPRON-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.65
Rot. Bonds5

About 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 83058325) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID83058325
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H16N4O5/c1-2-12(11(18)19)5-3-6-15(12)10(17)8-14-7-4-9(13-14)16(20)21/h4,7H,2-3,5-6,8H2,1H3,(H,18,19)
InChIKeyOXYFZHJCLOPRON-UHFFFAOYSA-N
XLogP0.65
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
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-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 83058325) is 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OXYFZHJCLOPRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-2-12(11(18)19)5-3-6-15(12)10(17)8-14-7-4-9(13-14)16(20)21/h4,7H,2-3,5-6,8H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83058325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).