benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate

C21H28N4O3 — CID 58202135

IUPACbenzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCC(=O)c1cc(N(C)CC2CCN(C(=O)OCc3ccccc3)CC2)n(C)n1
InChIInChI=1S/C21H28N4O3/c1-16(26)19-13-20(24(3)22-19)23(2)14-17-9-11-25(12-10-17)21(27)28-15-18-7-5-4-6-8-18/h4-8,13,17H,9-12,14-15H2,1-3H3
InChIKeyIGZJAGRQQNMLTK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.11
Rot. Bonds6

About benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate

benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 58202135) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID58202135
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namebenzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCC(=O)c1cc(N(C)CC2CCN(C(=O)OCc3ccccc3)CC2)n(C)n1
InChIInChI=1S/C21H28N4O3/c1-16(26)19-13-20(24(3)22-19)23(2)14-17-9-11-25(12-10-17)21(27)28-15-18-7-5-4-6-8-18/h4-8,13,17H,9-12,14-15H2,1-3H3
InChIKeyIGZJAGRQQNMLTK-UHFFFAOYSA-N
XLogP3.11
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)methyl]benzoate
CID 16027154
Methyl 4-[[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]methyl]benzoate
CID 16027185
ethyl 2-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)amino]benzoate
CID 16024360
Benzyl 4-[(2,5-dimethylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 2811731
4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
CID 58202122
benzyl (3S)-3-[(3-acetyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202192
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
benzyl (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
ethyl 5-(dimethylamino)-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 89648676
Ethyl 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylate
CID 118962894
Ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 118971490
Ethyl 5-(benzyl(methyl)amino)-1-(2-fluoroethyl)-1H-pyrazole-3-carboxylate
CID 140274724

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate (CID 58202135) is benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate is CC(=O)c1cc(N(C)CC2CCN(C(=O)OCc3ccccc3)CC2)n(C)n1.
What is the InChIKey of benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is IGZJAGRQQNMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16(26)19-13-20(24(3)22-19)23(2)14-17-9-11-25(12-10-17)21(27)28-15-18-7-5-4-6-8-18/h4-8,13,17H,9-12,14-15H2,1-3H3.
What are the key properties of benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate?
benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58202135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).