(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid

C13H17F3N4O5 — CID 68985408

IUPAC(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
SMILESCn1nc(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O5/c1-18-9(13(14,15)16)6-10(17-18)25-5-2-8-7-19(11(21)22)3-4-20(8)12(23)24/h6,8H,2-5,7H2,1H3,(H,21,22)(H,23,24)/t8-/m1/s1
InChIKeyNZKWYHCAAQRVTD-MRVPVSSYSA-N
MW366.30 g/mol
LogP1.55
Rot. Bonds4

About (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68985408) has the molecular formula C13H17F3N4O5 and a molecular weight of 366.30 g/mol. Its IUPAC name is (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68985408
Molecular FormulaC13H17F3N4O5
Molecular Weight366.30 g/mol
Exact Mass366.12
IUPAC Name(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
SMILESCn1nc(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O5/c1-18-9(13(14,15)16)6-10(17-18)25-5-2-8-7-19(11(21)22)3-4-20(8)12(23)24/h6,8H,2-5,7H2,1H3,(H,21,22)(H,23,24)/t8-/m1/s1
InChIKeyNZKWYHCAAQRVTD-MRVPVSSYSA-N
XLogP1.55
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetic acid
CID 2801295
(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68992233
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990230
(2R)-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68985199
(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68988915
(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990131
(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
CID 68991454
(2R)-2-[2-[4-(acetyloxymethyl)triazol-1-yl]ethyl]piperazine-1,4-dicarboxylic acid
CID 68986560
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] formate
CID 143747958
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid (CID 68985408) is (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid is Cn1nc(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is NZKWYHCAAQRVTD-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17F3N4O5/c1-18-9(13(14,15)16)6-10(17-18)25-5-2-8-7-19(11(21)22)3-4-20(8)12(23)24/h6,8H,2-5,7H2,1H3,(H,21,22)(H,23,24)/t8-/m1/s1.
What are the key properties of (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 366.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68985408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).