ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate

C15H23N3O3 — CID 52906720

IUPACethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C15H23N3O3/c1-4-21-15(20)14(19)17-7-5-13(6-8-17)10-18-12(3)9-11(2)16-18/h9,13H,4-8,10H2,1-3H3
InChIKeyXCBZQWJKOXMELT-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 52906720) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
PubChem CID52906720
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cn2nc(C)cc2C)CC1
InChIInChI=1S/C15H23N3O3/c1-4-21-15(20)14(19)17-7-5-13(6-8-17)10-18-12(3)9-11(2)16-18/h9,13H,4-8,10H2,1-3H3
InChIKeyXCBZQWJKOXMELT-UHFFFAOYSA-N
XLogP1.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 90494955
methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660767
cyclobutyl-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724065
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-propan-2-ylpiperidine-1-carboxamide
CID 86792716
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90494958
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
N-cyclopropyl-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495505
ethyl 2-(4-aminopiperidin-1-yl)-2-oxoacetate
CID 61403502
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90495002
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 56724052
2-(3,4-difluorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 71929445
N-(2,4-dimethoxyphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carboxamide
CID 90495545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate (CID 52906720) is ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(Cn2nc(C)cc2C)CC1.
What is the InChIKey of ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is XCBZQWJKOXMELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-21-15(20)14(19)17-7-5-13(6-8-17)10-18-12(3)9-11(2)16-18/h9,13H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 293.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 52906720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).