5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid

C13H15F3N2O4 — CID 174216038

IUPAC5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C1CCC(COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)12(21)22-6-7-1-3-8(4-2-7)10-9(11(19)20)5-17-18-10/h5,7-8H,1-4,6H2,(H,17,18)(H,19,20)
InChIKeyNRUOHOZREOBMKW-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.49
Rot. Bonds4

About 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid

5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 174216038) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid
PubChem CID174216038
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C1CCC(COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)12(21)22-6-7-1-3-8(4-2-7)10-9(11(19)20)5-17-18-10/h5,7-8H,1-4,6H2,(H,17,18)(H,19,20)
InChIKeyNRUOHOZREOBMKW-UHFFFAOYSA-N
XLogP2.49
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid (CID 174216038) is 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1C1CCC(COC(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is NRUOHOZREOBMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c14-13(15,16)12(21)22-6-7-1-3-8(4-2-7)10-9(11(19)20)5-17-18-10/h5,7-8H,1-4,6H2,(H,17,18)(H,19,20).
What are the key properties of 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid?
5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,2,2-trifluoroacetyl)oxymethyl]cyclohexyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 174216038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).