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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
6-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114200
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
2-[4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 135659014
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124770
(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045477
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
CID 122128328
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199

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).