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

C12H18ClF3N4O3 — CID 68985265

IUPAC(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.Cn1nc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N4O3.ClH/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);1H/t8-;/m1./s1
InChIKeyCAHSZBIRBJTCIC-DDWIOCJRSA-N
MW358.75 g/mol
LogP1.58
Rot. Bonds4

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

(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 68985265) has the molecular formula C12H18ClF3N4O3 and a molecular weight of 358.75 g/mol. Its IUPAC name is (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
PubChem CID68985265
Molecular FormulaC12H18ClF3N4O3
Molecular Weight358.75 g/mol
Exact Mass358.10
IUPAC Name(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.Cn1nc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N4O3.ClH/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);1H/t8-;/m1./s1
InChIKeyCAHSZBIRBJTCIC-DDWIOCJRSA-N
XLogP1.58
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride (CID 68985265) is (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CAHSZBIRBJTCIC-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H17F3N4O3.ClH/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);1H/t8-;/m1./s1.
What are the key properties of (3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride?
(3R)-3-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 358.75 g/mol, XLogP of 1.58, 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;hydrochloride is sourced from PubChem (CID 68985265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).