tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate

C22H31N5O3 — CID 60618230

IUPACtert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCCc1c(C(=O)NCC2CCCN(C(=O)OC(C)(C)C)C2)cnn1-c1ccccn1
InChIInChI=1S/C22H31N5O3/c1-5-18-17(14-25-27(18)19-10-6-7-11-23-19)20(28)24-13-16-9-8-12-26(15-16)21(29)30-22(2,3)4/h6-7,10-11,14,16H,5,8-9,12-13,15H2,1-4H3,(H,24,28)
InChIKeyLAWWSIXBSSPQSK-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 60618230) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID60618230
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCCc1c(C(=O)NCC2CCCN(C(=O)OC(C)(C)C)C2)cnn1-c1ccccn1
InChIInChI=1S/C22H31N5O3/c1-5-18-17(14-25-27(18)19-10-6-7-11-23-19)20(28)24-13-16-9-8-12-26(15-16)21(29)30-22(2,3)4/h6-7,10-11,14,16H,5,8-9,12-13,15H2,1-4H3,(H,24,28)
InChIKeyLAWWSIXBSSPQSK-UHFFFAOYSA-N
XLogP3.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541772
tert-butyl 3-[(1-pyridin-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 71633609
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl (3S)-3-[[(5-bromo-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 140882424
N-(4-cyclopentylsulfanylphenyl)-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 38021535
5-ethyl-1-pyridin-2-yl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55604055
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
5-ethyl-N-[3-(methylamino)propyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 119433437
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 60618230) is tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate is CCc1c(C(=O)NCC2CCCN(C(=O)OC(C)(C)C)C2)cnn1-c1ccccn1.
What is the InChIKey of tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LAWWSIXBSSPQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-18-17(14-25-27(18)19-10-6-7-11-23-19)20(28)24-13-16-9-8-12-26(15-16)21(29)30-22(2,3)4/h6-7,10-11,14,16H,5,8-9,12-13,15H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 60618230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).