3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid

C8H12N2O3 — CID 84718830

IUPAC3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
SMILESCCc1cc(=O)n(CCC(=O)O)[nH]1
InChIInChI=1S/C8H12N2O3/c1-2-6-5-7(11)10(9-6)4-3-8(12)13/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeySTEGVAGKTLXTBD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.21
Rot. Bonds4

About 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid

3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid (PubChem CID 84718830) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
PubChem CID84718830
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
SMILESCCc1cc(=O)n(CCC(=O)O)[nH]1
InChIInChI=1S/C8H12N2O3/c1-2-6-5-7(11)10(9-6)4-3-8(12)13/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeySTEGVAGKTLXTBD-UHFFFAOYSA-N
XLogP0.21
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid (CID 84718830) is 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid is CCc1cc(=O)n(CCC(=O)O)[nH]1.
What is the InChIKey of 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
The InChIKey is STEGVAGKTLXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-6-5-7(11)10(9-6)4-3-8(12)13/h5,9H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid?
3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoic acid is sourced from PubChem (CID 84718830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).