(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C14H18F3N3O3 — CID 122116895

IUPAC(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O3/c1-9-11(13(22)23)3-2-5-20(9)12(21)10-7-18-19(8-10)6-4-14(15,16)17/h7-9,11H,2-6H2,1H3,(H,22,23)/t9-,11-/m1/s1
InChIKeyMLAFOGDNGZCOLK-MWLCHTKSSA-N
MW333.31 g/mol
LogP2.16
Rot. Bonds4

About (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122116895) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122116895
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(CCC(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O3/c1-9-11(13(22)23)3-2-5-20(9)12(21)10-7-18-19(8-10)6-4-14(15,16)17/h7-9,11H,2-6H2,1H3,(H,22,23)/t9-,11-/m1/s1
InChIKeyMLAFOGDNGZCOLK-MWLCHTKSSA-N
XLogP2.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122116895) is (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(CCC(F)(F)F)c1.
What is the InChIKey of (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is MLAFOGDNGZCOLK-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-9-11(13(22)23)3-2-5-20(9)12(21)10-7-18-19(8-10)6-4-14(15,16)17/h7-9,11H,2-6H2,1H3,(H,22,23)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).