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

C9H14N2O3 — CID 84720989

IUPAC3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid
SMILESCCCc1cc(=O)n(CCC(=O)O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-2-3-7-6-8(12)11(10-7)5-4-9(13)14/h6,10H,2-5H2,1H3,(H,13,14)
InChIKeyFHIWXQDDSFYTMJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.60
Rot. Bonds5

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

3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid (PubChem CID 84720989) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid
PubChem CID84720989
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid
SMILESCCCc1cc(=O)n(CCC(=O)O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-2-3-7-6-8(12)11(10-7)5-4-9(13)14/h6,10H,2-5H2,1H3,(H,13,14)
InChIKeyFHIWXQDDSFYTMJ-UHFFFAOYSA-N
XLogP0.60
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid (CID 84720989) is 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid is CCCc1cc(=O)n(CCC(=O)O)[nH]1.
What is the InChIKey of 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid?
The InChIKey is FHIWXQDDSFYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-7-6-8(12)11(10-7)5-4-9(13)14/h6,10H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid?
3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-5-propyl-1H-pyrazol-2-yl)propanoic acid is sourced from PubChem (CID 84720989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).