5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid

C8H9ClF2N2O2 — CID 73357662

IUPAC5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O2/c1-3-13-6(8(9,10)11)5(7(14)15)4(2)12-13/h3H2,1-2H3,(H,14,15)
InChIKeyWJGIVDKQPRNGEU-UHFFFAOYSA-N
MW238.62 g/mol
LogP2.20
Rot. Bonds3

About 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid

5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid (PubChem CID 73357662) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid
PubChem CID73357662
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Name5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1C(F)(F)Cl
InChIInChI=1S/C8H9ClF2N2O2/c1-3-13-6(8(9,10)11)5(7(14)15)4(2)12-13/h3H2,1-2H3,(H,14,15)
InChIKeyWJGIVDKQPRNGEU-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 52.20
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 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid (CID 73357662) is 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid is CCn1nc(C)c(C(=O)O)c1C(F)(F)Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid?
The InChIKey is WJGIVDKQPRNGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-3-13-6(8(9,10)11)5(7(14)15)4(2)12-13/h3H2,1-2H3,(H,14,15).
What are the key properties of 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid?
5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid has a molecular weight of 238.62 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-1-ethyl-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 73357662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).