(2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid

C12H15F3N4O4 — CID 68985257

IUPAC(2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@H](CCn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H15F3N4O4/c13-12(14,15)9-2-4-18(16-9)3-1-8-7-17(10(20)21)5-6-19(8)11(22)23/h2,4,8H,1,3,5-7H2,(H,20,21)(H,22,23)/t8-/m1/s1
InChIKeyDGCWGSDSXOSXDS-MRVPVSSYSA-N
MW336.27 g/mol
LogP1.63
Rot. Bonds3

About (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68985257) has the molecular formula C12H15F3N4O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68985257
Molecular FormulaC12H15F3N4O4
Molecular Weight336.27 g/mol
Exact Mass336.10
IUPAC Name(2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@H](CCn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H15F3N4O4/c13-12(14,15)9-2-4-18(16-9)3-1-8-7-17(10(20)21)5-6-19(8)11(22)23/h2,4,8H,1,3,5-7H2,(H,20,21)(H,22,23)/t8-/m1/s1
InChIKeyDGCWGSDSXOSXDS-MRVPVSSYSA-N
XLogP1.63
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid (CID 68985257) is (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)[C@H](CCn2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is DGCWGSDSXOSXDS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15F3N4O4/c13-12(14,15)9-2-4-18(16-9)3-1-8-7-17(10(20)21)5-6-19(8)11(22)23/h2,4,8H,1,3,5-7H2,(H,20,21)(H,22,23)/t8-/m1/s1.
What are the key properties of (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 336.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68985257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).