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

C18H20F3N5O3 — CID 59843238

IUPACbenzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESNC(=O)c1c(C(F)(F)F)nn(C2CCN(C(=O)OCc3ccccc3)CC2)c1N
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)14-13(16(23)27)15(22)26(24-14)12-6-8-25(9-7-12)17(28)29-10-11-4-2-1-3-5-11/h1-5,12H,6-10,22H2,(H2,23,27)
InChIKeyAWFOOYLYDKDVBB-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.56
Rot. Bonds4

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

benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59843238) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59843238
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Namebenzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESNC(=O)c1c(C(F)(F)F)nn(C2CCN(C(=O)OCc3ccccc3)CC2)c1N
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)14-13(16(23)27)15(22)26(24-14)12-6-8-25(9-7-12)17(28)29-10-11-4-2-1-3-5-11/h1-5,12H,6-10,22H2,(H2,23,27)
InChIKeyAWFOOYLYDKDVBB-UHFFFAOYSA-N
XLogP2.56
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10174037, Example 42
CID 124109025
Benzyl 4-[(2,5-dimethylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 2811731
benzyl (3S)-3-[(3-acetyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202192
benzyl (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
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 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118139858
5-Amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 123241556
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124109016
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 59843238) is benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is NC(=O)c1c(C(F)(F)F)nn(C2CCN(C(=O)OCc3ccccc3)CC2)c1N.
What is the InChIKey of benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AWFOOYLYDKDVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)14-13(16(23)27)15(22)26(24-14)12-6-8-25(9-7-12)17(28)29-10-11-4-2-1-3-5-11/h1-5,12H,6-10,22H2,(H2,23,27).
What are the key properties of benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59843238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).