3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid

C12H18N2O3 — CID 61305393

IUPAC3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid
SMILESCC1=NN(C(C)C2CC2)C(=O)C1CCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-7-10(5-6-11(15)16)12(17)14(13-7)8(2)9-3-4-9/h8-10H,3-6H2,1-2H3,(H,15,16)
InChIKeyKPUUGTJWZXZJCW-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.48
Rot. Bonds5

About 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid

3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid (PubChem CID 61305393) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid
PubChem CID61305393
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid
SMILESCC1=NN(C(C)C2CC2)C(=O)C1CCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-7-10(5-6-11(15)16)12(17)14(13-7)8(2)9-3-4-9/h8-10H,3-6H2,1-2H3,(H,15,16)
InChIKeyKPUUGTJWZXZJCW-UHFFFAOYSA-N
XLogP1.48
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid (CID 61305393) is 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid is CC1=NN(C(C)C2CC2)C(=O)C1CCC(=O)O.
What is the InChIKey of 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid?
The InChIKey is KPUUGTJWZXZJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7-10(5-6-11(15)16)12(17)14(13-7)8(2)9-3-4-9/h8-10H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid?
3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 61305393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).