ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

C22H29N3O3 — CID 45245881

IUPACethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCCN(C(=O)c2ccnn2C)C1
InChIInChI=1S/C22H29N3O3/c1-3-28-21(27)22(13-7-11-18-9-5-4-6-10-18)14-8-16-25(17-22)20(26)19-12-15-23-24(19)2/h4-6,9-10,12,15H,3,7-8,11,13-14,16-17H2,1-2H3
InChIKeyKMNWNDHBRAUGKU-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.23
Rot. Bonds7

About ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (PubChem CID 45245881) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
PubChem CID45245881
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCCN(C(=O)c2ccnn2C)C1
InChIInChI=1S/C22H29N3O3/c1-3-28-21(27)22(13-7-11-18-9-5-4-6-10-18)14-8-16-25(17-22)20(26)19-12-15-23-24(19)2/h4-6,9-10,12,15H,3,7-8,11,13-14,16-17H2,1-2H3
InChIKeyKMNWNDHBRAUGKU-UHFFFAOYSA-N
XLogP3.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
3-ethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 63134182
ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25461159
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 42516014
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (CID 45245881) is ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCCN(C(=O)c2ccnn2C)C1.
What is the InChIKey of ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is KMNWNDHBRAUGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-28-21(27)22(13-7-11-18-9-5-4-6-10-18)14-8-16-25(17-22)20(26)19-12-15-23-24(19)2/h4-6,9-10,12,15H,3,7-8,11,13-14,16-17H2,1-2H3.
What are the key properties of ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 45245881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).