ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C23H31N3O3 — CID 45172161

IUPACethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)Cn2nc(C)cc2C)C1
InChIInChI=1S/C23H31N3O3/c1-5-29-22(28)23(14-20-10-7-6-9-17(20)2)11-8-12-25(16-23)21(27)15-26-19(4)13-18(3)24-26/h6-7,9-10,13H,5,8,11-12,14-16H2,1-4H3
InChIKeyUVQXZRUZMIOHCG-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.22
Rot. Bonds6

About ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 45172161) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID45172161
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)Cn2nc(C)cc2C)C1
InChIInChI=1S/C23H31N3O3/c1-5-29-22(28)23(14-20-10-7-6-9-17(20)2)11-8-12-25(16-23)21(27)15-26-19(4)13-18(3)24-26/h6-7,9-10,13H,5,8,11-12,14-16H2,1-4H3
InChIKeyUVQXZRUZMIOHCG-UHFFFAOYSA-N
XLogP3.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
CID 26401868
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
CID 42095294
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 45172161) is ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)Cn2nc(C)cc2C)C1.
What is the InChIKey of ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is UVQXZRUZMIOHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-29-22(28)23(14-20-10-7-6-9-17(20)2)11-8-12-25(16-23)21(27)15-26-19(4)13-18(3)24-26/h6-7,9-10,13H,5,8,11-12,14-16H2,1-4H3.
What are the key properties of ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45172161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).