6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid

C18H18F3N3O3 — CID 122113523

IUPAC6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-5-6-12(17(26)27)10-23(11)16(25)15-7-8-24(22-15)14-4-2-3-13(9-14)18(19,20)21/h2-4,7-9,11-12H,5-6,10H2,1H3,(H,26,27)
InChIKeyANSGHUGUHDOKLE-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.22
Rot. Bonds3

About 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid

6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122113523) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID122113523
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H18F3N3O3/c1-11-5-6-12(17(26)27)10-23(11)16(25)15-7-8-24(22-15)14-4-2-3-13(9-14)18(19,20)21/h2-4,7-9,11-12H,5-6,10H2,1H3,(H,26,27)
InChIKeyANSGHUGUHDOKLE-UHFFFAOYSA-N
XLogP3.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]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-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid (CID 122113523) is 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ANSGHUGUHDOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-5-6-12(17(26)27)10-23(11)16(25)15-7-8-24(22-15)14-4-2-3-13(9-14)18(19,20)21/h2-4,7-9,11-12H,5-6,10H2,1H3,(H,26,27).
What are the key properties of 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid?
6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).