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

C20H25ClN4O3 — CID 58202189

IUPACbenzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
SMILESCC(=O)c1nn(C)c(N(C)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)c1Cl
InChIInChI=1S/C20H25ClN4O3/c1-14(26)18-17(21)19(24(3)22-18)23(2)16-10-7-11-25(12-16)20(27)28-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-13H2,1-3H3/t16-/m0/s1
InChIKeyPQQJICFZGQLYSC-INIZCTEOSA-N
MW404.90 g/mol
LogP3.51
Rot. Bonds5

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

benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 58202189) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
PubChem CID58202189
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Namebenzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
SMILESCC(=O)c1nn(C)c(N(C)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)c1Cl
InChIInChI=1S/C20H25ClN4O3/c1-14(26)18-17(21)19(24(3)22-18)23(2)16-10-7-11-25(12-16)20(27)28-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-13H2,1-3H3/t16-/m0/s1
InChIKeyPQQJICFZGQLYSC-INIZCTEOSA-N
XLogP3.51
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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 (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202092
Benzyl 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202099
1-Methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid
CID 58202101
benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202102
Benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 58202135
Benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 58202144
4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
CID 58202157
Benzyl 4-[[(3-ethoxycarbonyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 68391505
benzyl (3S)-3-[(3-ethoxycarbonyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391773

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate (CID 58202189) is benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate is CC(=O)c1nn(C)c(N(C)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)c1Cl.
What is the InChIKey of benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is PQQJICFZGQLYSC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14(26)18-17(21)19(24(3)22-18)23(2)16-10-7-11-25(12-16)20(27)28-13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58202189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).