3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid

C8H9ClF2N2O2 — CID 135283296

IUPAC3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c(C(F)(F)Cl)n1
InChIInChI=1S/C8H9ClF2N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyOQSLZWDDYHHVIX-UHFFFAOYSA-N
MW238.62 g/mol
LogP1.73
Rot. Bonds4

About 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid

3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid (PubChem CID 135283296) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
PubChem CID135283296
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Name3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c(C(F)(F)Cl)n1
InChIInChI=1S/C8H9ClF2N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyOQSLZWDDYHHVIX-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid (CID 135283296) is 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid is Cn1cc(CCC(=O)O)c(C(F)(F)Cl)n1.
What is the InChIKey of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
The InChIKey is OQSLZWDDYHHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid?
3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid has a molecular weight of 238.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[chloro(difluoro)methyl]-1-methylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 135283296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).