3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid

C8H9ClF2N2O2 — CID 66583677

IUPAC3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid
SMILESCCCc1[nH]nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C8H9ClF2N2O2/c1-2-3-4-5(7(14)15)6(13-12-4)8(9,10)11/h2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyJCANZNJYVMESJB-UHFFFAOYSA-N
MW238.62 g/mol
LogP2.35
Rot. Bonds4

About 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid

3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid (PubChem CID 66583677) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid
PubChem CID66583677
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Name3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid
SMILESCCCc1[nH]nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C8H9ClF2N2O2/c1-2-3-4-5(7(14)15)6(13-12-4)8(9,10)11/h2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyJCANZNJYVMESJB-UHFFFAOYSA-N
XLogP2.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid (CID 66583677) is 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid is CCCc1[nH]nc(C(F)(F)Cl)c1C(=O)O.
What is the InChIKey of 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is JCANZNJYVMESJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-2-3-4-5(7(14)15)6(13-12-4)8(9,10)11/h2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid?
3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 238.62 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 66583677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).