4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C12H16F3N3O3 — CID 174515267

IUPAC4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ccc(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)8-21-7-9-1-6-18(16-9)10-2-4-17(5-3-10)11(19)20/h1,6,10H,2-5,7-8H2,(H,19,20)
InChIKeyVYHJVHQJLFDNEY-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.28
Rot. Bonds4

About 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 174515267) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID174515267
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2ccc(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)8-21-7-9-1-6-18(16-9)10-2-4-17(5-3-10)11(19)20/h1,6,10H,2-5,7-8H2,(H,19,20)
InChIKeyVYHJVHQJLFDNEY-UHFFFAOYSA-N
XLogP2.28
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 174515267) is 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2ccc(COCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is VYHJVHQJLFDNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)8-21-7-9-1-6-18(16-9)10-2-4-17(5-3-10)11(19)20/h1,6,10H,2-5,7-8H2,(H,19,20).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 307.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174515267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).