[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C21H27N3O3 — CID 2109222

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CCCC[C@H]1C
InChIInChI=1S/C21H27N3O3/c1-15-9-7-8-12-23(15)19(25)14-27-21(26)20-16(2)22-24(17(20)3)13-18-10-5-4-6-11-18/h4-6,10-11,15H,7-9,12-14H2,1-3H3/t15-/m1/s1
InChIKeyPWOZVCCYSLRHBT-OAHLLOKOSA-N
MW369.47 g/mol
LogP3.11
Rot. Bonds5

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2109222) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2109222
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CCCC[C@H]1C
InChIInChI=1S/C21H27N3O3/c1-15-9-7-8-12-23(15)19(25)14-27-21(26)20-16(2)22-24(17(20)3)13-18-10-5-4-6-11-18/h4-6,10-11,15H,7-9,12-14H2,1-3H3/t15-/m1/s1
InChIKeyPWOZVCCYSLRHBT-OAHLLOKOSA-N
XLogP3.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616880
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576044
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616863
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 11918762
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42970250
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616747
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557482
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793014
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505279
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 2109222) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CCCC[C@H]1C.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is PWOZVCCYSLRHBT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-9-7-8-12-23(15)19(25)14-27-21(26)20-16(2)22-24(17(20)3)13-18-10-5-4-6-11-18/h4-6,10-11,15H,7-9,12-14H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2109222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).