3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid

C9H13N3O3 — CID 114557566

IUPAC3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid
SMILESCCn1nccc1CC(NC=O)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-2-12-7(3-4-11-12)5-8(9(14)15)10-6-13/h3-4,6,8H,2,5H2,1H3,(H,10,13)(H,14,15)
InChIKeyAWUUHRBIUZBZKG-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.36
Rot. Bonds6

About 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid

3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid (PubChem CID 114557566) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid
PubChem CID114557566
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid
SMILESCCn1nccc1CC(NC=O)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-2-12-7(3-4-11-12)5-8(9(14)15)10-6-13/h3-4,6,8H,2,5H2,1H3,(H,10,13)(H,14,15)
InChIKeyAWUUHRBIUZBZKG-UHFFFAOYSA-N
XLogP-0.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid?
The IUPAC name of 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid (CID 114557566) is 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid.
What is the SMILES notation for 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid?
The canonical SMILES for 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid is CCn1nccc1CC(NC=O)C(=O)O.
What is the InChIKey of 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid?
The InChIKey is AWUUHRBIUZBZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-12-7(3-4-11-12)5-8(9(14)15)10-6-13/h3-4,6,8H,2,5H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid?
3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid is sourced from PubChem (CID 114557566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).