benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C17H19F3N4O2 — CID 118139858

IUPACbenzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESNc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)14-10-15(21)24(22-14)13-6-8-23(9-7-13)16(25)26-11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11,21H2
InChIKeyYAGNZLCTSZNYFI-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.46
Rot. Bonds3

About benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118139858) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118139858
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Namebenzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESNc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)14-10-15(21)24(22-14)13-6-8-23(9-7-13)16(25)26-11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11,21H2
InChIKeyYAGNZLCTSZNYFI-UHFFFAOYSA-N
XLogP3.46
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
Benzyl 4-[(2,5-dimethylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 2811731
N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-N'-(1,3-dimethyl-1H-pyrazol-5-yl)urea
CID 72866343
Benzyl 4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperazine-1-carboxylate
CID 23014202
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
benzyl 2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 66523230
benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 67523040
benzyl (2R)-2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69178847
Benzyl 2-[5-amino-4-(cyclohexen-1-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69178854
(r)-2-[5-Amino-1-(2,2,2-trifluoro-ethyl)-1h-pyrazol-3-yl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 69179870
Benzyl 2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69179873
benzyl N-[1-[3-[[[(2S)-2-aminopropyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581372

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 118139858) is benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Nc1cc(C(F)(F)F)nn1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YAGNZLCTSZNYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)14-10-15(21)24(22-14)13-6-8-23(9-7-13)16(25)26-11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11,21H2.
What are the key properties of benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118139858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).