ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C21H27N3O4 — CID 46105384

IUPACethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3OC)nn2CC)C1
InChIInChI=1S/C21H27N3O4/c1-4-24-18(13-17(22-24)16-10-6-7-11-19(16)27-3)20(25)23-12-8-9-15(14-23)21(26)28-5-2/h6-7,10-11,13,15H,4-5,8-9,12,14H2,1-3H3
InChIKeyVKTCXXBHGPUUQS-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.99
Rot. Bonds6

About ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 46105384) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID46105384
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3OC)nn2CC)C1
InChIInChI=1S/C21H27N3O4/c1-4-24-18(13-17(22-24)16-10-6-7-11-19(16)27-3)20(25)23-12-8-9-15(14-23)21(26)28-5-2/h6-7,10-11,13,15H,4-5,8-9,12,14H2,1-3H3
InChIKeyVKTCXXBHGPUUQS-UHFFFAOYSA-N
XLogP2.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3951552
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
ethyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322202
ethyl 1-(1-ethyl-6-oxopyridazine-3-carbonyl)piperidine-3-carboxylate
CID 121066862
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl 1-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidine-3-carboxylate
CID 42877502
ethyl 1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 25162125
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 46105384) is ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3OC)nn2CC)C1.
What is the InChIKey of ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is VKTCXXBHGPUUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-24-18(13-17(22-24)16-10-6-7-11-19(16)27-3)20(25)23-12-8-9-15(14-23)21(26)28-5-2/h6-7,10-11,13,15H,4-5,8-9,12,14H2,1-3H3.
What are the key properties of ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46105384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).