benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate

C18H21F3N4O2 — CID 91144272

IUPACbenzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)16-7-10-25(23-16)9-6-15-12-24(11-8-22-15)17(26)27-13-14-4-2-1-3-5-14/h1-5,7,10,15,22H,6,8-9,11-13H2/t15-/m1/s1
InChIKeyFJGWWDNHEUNEOJ-OAHLLOKOSA-N
MW382.39 g/mol
LogP2.90
Rot. Bonds5

About benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 91144272) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID91144272
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Namebenzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCn2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)16-7-10-25(23-16)9-6-15-12-24(11-8-22-15)17(26)27-13-14-4-2-1-3-5-14/h1-5,7,10,15,22H,6,8-9,11-13H2/t15-/m1/s1
InChIKeyFJGWWDNHEUNEOJ-OAHLLOKOSA-N
XLogP2.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate 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 benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate (CID 91144272) is benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN[C@H](CCn2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is FJGWWDNHEUNEOJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-18(20,21)16-7-10-25(23-16)9-6-15-12-24(11-8-22-15)17(26)27-13-14-4-2-1-3-5-14/h1-5,7,10,15,22H,6,8-9,11-13H2/t15-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91144272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).