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

C17H18F3N3O2 — CID 122040709

IUPAC1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)14-3-5-15(6-4-14)23-10-12(8-21-23)9-22-7-1-2-13(11-22)16(24)25/h3-6,8,10,13H,1-2,7,9,11H2,(H,24,25)
InChIKeyROCBYJQVTNTBMC-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.19
Rot. Bonds4

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

1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122040709) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122040709
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)14-3-5-15(6-4-14)23-10-12(8-21-23)9-22-7-1-2-13(11-22)16(24)25/h3-6,8,10,13H,1-2,7,9,11H2,(H,24,25)
InChIKeyROCBYJQVTNTBMC-UHFFFAOYSA-N
XLogP3.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 122040709) is 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is ROCBYJQVTNTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)14-3-5-15(6-4-14)23-10-12(8-21-23)9-22-7-1-2-13(11-22)16(24)25/h3-6,8,10,13H,1-2,7,9,11H2,(H,24,25).
What are the key properties of 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122040709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).