tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate

C25H36N4O3 — CID 166341059

IUPACtert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate
SMILESCn1ncc(C(=O)NCC2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)c1Cc1ccccc1
InChIInChI=1S/C25H36N4O3/c1-24(2,3)32-23(31)29-16-19(13-25(4,5)17-29)14-26-22(30)20-15-27-28(6)21(20)12-18-10-8-7-9-11-18/h7-11,15,19H,12-14,16-17H2,1-6H3,(H,26,30)
InChIKeyVQUKBKDYPBPGFD-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate

tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 166341059) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate
PubChem CID166341059
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nametert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate
SMILESCn1ncc(C(=O)NCC2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)c1Cc1ccccc1
InChIInChI=1S/C25H36N4O3/c1-24(2,3)32-23(31)29-16-19(13-25(4,5)17-29)14-26-22(30)20-15-27-28(6)21(20)12-18-10-8-7-9-11-18/h7-11,15,19H,12-14,16-17H2,1-6H3,(H,26,30)
InChIKeyVQUKBKDYPBPGFD-UHFFFAOYSA-N
XLogP4.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-[(8-hydroxyspiro[3.4]octan-7-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 166281887
5-benzyl-N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 100674495
tert-butyl 3-[[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618230
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280589
5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate (CID 166341059) is tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate is Cn1ncc(C(=O)NCC2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)c1Cc1ccccc1.
What is the InChIKey of tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is VQUKBKDYPBPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-24(2,3)32-23(31)29-16-19(13-25(4,5)17-29)14-26-22(30)20-15-27-28(6)21(20)12-18-10-8-7-9-11-18/h7-11,15,19H,12-14,16-17H2,1-6H3,(H,26,30).
What are the key properties of tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate?
tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 166341059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).