benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

C17H19F3N4O2 — CID 67523040

IUPACbenzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESNc1cc(C2CC(C(F)(F)F)CCN2C(=O)OCc2ccccc2)[nH]n1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)12-6-7-24(14(8-12)13-9-15(21)23-22-13)16(25)26-10-11-4-2-1-3-5-11/h1-5,9,12,14H,6-8,10H2,(H3,21,22,23)
InChIKeyNRKDQBFONBYXJL-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.64
Rot. Bonds3

About benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 67523040) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID67523040
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Namebenzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESNc1cc(C2CC(C(F)(F)F)CCN2C(=O)OCc2ccccc2)[nH]n1
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)12-6-7-24(14(8-12)13-9-15(21)23-22-13)16(25)26-10-11-4-2-1-3-5-11/h1-5,9,12,14H,6-8,10H2,(H3,21,22,23)
InChIKeyNRKDQBFONBYXJL-UHFFFAOYSA-N
XLogP3.64
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 67518422
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
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460063
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
Benzyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118139858
[2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl] benzoate
CID 123574992
Benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 141050549
benzyl N-[(1R,2R)-2-[3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazol-5-yl]cyclohexyl]carbamate
CID 142540713
tert-butyl 2-[3-amino-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
CID 171807216

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (CID 67523040) is benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is Nc1cc(C2CC(C(F)(F)F)CCN2C(=O)OCc2ccccc2)[nH]n1.
What is the InChIKey of benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is NRKDQBFONBYXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)12-6-7-24(14(8-12)13-9-15(21)23-22-13)16(25)26-10-11-4-2-1-3-5-11/h1-5,9,12,14H,6-8,10H2,(H3,21,22,23).
What are the key properties of benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67523040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).