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

C12H17F3N4O3 — CID 68985266

IUPAC(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid
SMILESCn1nc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N4O3/c1-18-9(12(13,14)15)6-10(17-18)22-5-2-8-7-19(11(20)21)4-3-16-8/h6,8,16H,2-5,7H2,1H3,(H,20,21)/t8-/m1/s1
InChIKeyHSGFWABYVTUJRM-MRVPVSSYSA-N
MW322.29 g/mol
LogP1.16
Rot. Bonds4

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

(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid (PubChem CID 68985266) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid
PubChem CID68985266
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Name(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid
SMILESCn1nc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N4O3/c1-18-9(12(13,14)15)6-10(17-18)22-5-2-8-7-19(11(20)21)4-3-16-8/h6,8,16H,2-5,7H2,1H3,(H,20,21)/t8-/m1/s1
InChIKeyHSGFWABYVTUJRM-MRVPVSSYSA-N
XLogP1.16
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid (CID 68985266) is (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid is Cn1nc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1C(F)(F)F.
What is the InChIKey of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid?
The InChIKey is HSGFWABYVTUJRM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17F3N4O3/c1-18-9(12(13,14)15)6-10(17-18)22-5-2-8-7-19(11(20)21)4-3-16-8/h6,8,16H,2-5,7H2,1H3,(H,20,21)/t8-/m1/s1.
What are the key properties of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68985266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).