5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid

C13H17F3N4O3 — CID 122102626

IUPAC5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C13H17F3N4O3/c1-8-4-9(11(21)22)6-19(5-8)12(23)17-10-2-3-20(18-10)7-13(14,15)16/h2-3,8-9H,4-7H2,1H3,(H,21,22)(H,17,18,23)
InChIKeySPHQHBCYQLALPX-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.02
Rot. Bonds3

About 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122102626) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122102626
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C13H17F3N4O3/c1-8-4-9(11(21)22)6-19(5-8)12(23)17-10-2-3-20(18-10)7-13(14,15)16/h2-3,8-9H,4-7H2,1H3,(H,21,22)(H,17,18,23)
InChIKeySPHQHBCYQLALPX-UHFFFAOYSA-N
XLogP2.02
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122102626) is 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SPHQHBCYQLALPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-8-4-9(11(21)22)6-19(5-8)12(23)17-10-2-3-20(18-10)7-13(14,15)16/h2-3,8-9H,4-7H2,1H3,(H,21,22)(H,17,18,23).
What are the key properties of 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122102626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).