benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate

C17H19F3N4O2 — CID 69179870

IUPACbenzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESNc1cc([C@H]2CCCN2C(=O)OCc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)11-24-15(21)9-13(22-24)14-7-4-8-23(14)16(25)26-10-12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11,21H2/t14-/m1/s1
InChIKeyGOUXCYVOCIJTCI-CQSZACIVSA-N
MW368.36 g/mol
LogP3.50
Rot. Bonds4

About benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 69179870) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID69179870
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Namebenzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
SMILESNc1cc([C@H]2CCCN2C(=O)OCc2ccccc2)nn1CC(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)11-24-15(21)9-13(22-24)14-7-4-8-23(14)16(25)26-10-12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11,21H2/t14-/m1/s1
InChIKeyGOUXCYVOCIJTCI-CQSZACIVSA-N
XLogP3.50
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.50
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
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
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
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
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
benzyl N-[1-[3-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 69581488
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345471

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate (CID 69179870) is benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate is Nc1cc([C@H]2CCCN2C(=O)OCc2ccccc2)nn1CC(F)(F)F.
What is the InChIKey of benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is GOUXCYVOCIJTCI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)11-24-15(21)9-13(22-24)14-7-4-8-23(14)16(25)26-10-12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11,21H2/t14-/m1/s1.
What are the key properties of benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69179870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).