ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate

C21H26ClN3O3 — CID 46139157

IUPACethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)C1
InChIInChI=1S/C21H26ClN3O3/c1-4-28-21(27)15-7-6-10-24(13-15)20(26)18-12-23-25(19(18)14(2)3)17-9-5-8-16(22)11-17/h5,8-9,11-12,14-15H,4,6-7,10,13H2,1-3H3
InChIKeyILPQYIIREYPUMN-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.06
Rot. Bonds5

About ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46139157) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID46139157
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nameethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)C1
InChIInChI=1S/C21H26ClN3O3/c1-4-28-21(27)15-7-6-10-24(13-15)20(26)18-12-23-25(19(18)14(2)3)17-9-5-8-16(22)11-17/h5,8-9,11-12,14-15H,4,6-7,10,13H2,1-3H3
InChIKeyILPQYIIREYPUMN-UHFFFAOYSA-N
XLogP4.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110885866
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110885879
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 30836120
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
(3-ethoxypiperidin-1-yl)-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 47736836
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
2-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30837385

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate (CID 46139157) is ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)C1.
What is the InChIKey of ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is ILPQYIIREYPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-28-21(27)15-7-6-10-24(13-15)20(26)18-12-23-25(19(18)14(2)3)17-9-5-8-16(22)11-17/h5,8-9,11-12,14-15H,4,6-7,10,13H2,1-3H3.
What are the key properties of ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46139157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).