6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

C18H20F3N3O2 — CID 122124583

IUPAC6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H20F3N3O2/c1-12-2-3-14(17(25)26)11-23(12)9-13-8-22-24(10-13)16-6-4-15(5-7-16)18(19,20)21/h4-8,10,12,14H,2-3,9,11H2,1H3,(H,25,26)
InChIKeyWXPMUSAUQINQKN-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.58
Rot. Bonds4

About 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122124583) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122124583
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H20F3N3O2/c1-12-2-3-14(17(25)26)11-23(12)9-13-8-22-24(10-13)16-6-4-15(5-7-16)18(19,20)21/h4-8,10,12,14H,2-3,9,11H2,1H3,(H,25,26)
InChIKeyWXPMUSAUQINQKN-UHFFFAOYSA-N
XLogP3.58
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-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 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 122124583) is 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is WXPMUSAUQINQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12-2-3-14(17(25)26)11-23(12)9-13-8-22-24(10-13)16-6-4-15(5-7-16)18(19,20)21/h4-8,10,12,14H,2-3,9,11H2,1H3,(H,25,26).
What are the key properties of 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 367.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122124583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).