5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C7H6ClF3N2O2 — CID 57103148

IUPAC5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)n[nH]c1CCCl
InChIInChI=1S/C7H6ClF3N2O2/c8-2-1-3-4(6(14)15)5(13-12-3)7(9,10)11/h1-2H2,(H,12,13)(H,14,15)
InChIKeyPXCITSLZLMGKNL-UHFFFAOYSA-N
MW242.58 g/mol
LogP1.91
Rot. Bonds3

About 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 57103148) has the molecular formula C7H6ClF3N2O2 and a molecular weight of 242.58 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID57103148
Molecular FormulaC7H6ClF3N2O2
Molecular Weight242.58 g/mol
Exact Mass242.01
IUPAC Name5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)n[nH]c1CCCl
InChIInChI=1S/C7H6ClF3N2O2/c8-2-1-3-4(6(14)15)5(13-12-3)7(9,10)11/h1-2H2,(H,12,13)(H,14,15)
InChIKeyPXCITSLZLMGKNL-UHFFFAOYSA-N
XLogP1.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 43144165
5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 66583757
5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 69129310
5-chloro-3-ethyl-1H-pyrazole-4-carboxylic acid
CID 82411328
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 33778281
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 57146134
3-(difluoromethyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 66583238
3-[chloro(difluoro)methyl]-5-propyl-1H-pyrazole-4-carboxylic acid
CID 66583677
5-(chlorodifluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 66685048
5-(fluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 67191452
3-fluoro-5-prop-2-enyl-1H-pyrazole-4-carboxylic acid
CID 67274447

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 57103148) is 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)n[nH]c1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is PXCITSLZLMGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O2/c8-2-1-3-4(6(14)15)5(13-12-3)7(9,10)11/h1-2H2,(H,12,13)(H,14,15).
What are the key properties of 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 242.58 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 57103148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).