ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate

C21H26ClN3O3 — CID 24790289

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cnn(CC)c2)C1
InChIInChI=1S/C21H26ClN3O3/c1-3-25-14-17(13-23-25)19(26)24-10-6-9-21(15-24,20(27)28-4-2)12-16-7-5-8-18(22)11-16/h5,7-8,11,13-14H,3-4,6,9-10,12,15H2,1-2H3
InChIKeyIXBFKCAPRDJKEG-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 24790289) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID24790289
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cnn(CC)c2)C1
InChIInChI=1S/C21H26ClN3O3/c1-3-25-14-17(13-23-25)19(26)24-10-6-9-21(15-24,20(27)28-4-2)12-16-7-5-8-18(22)11-16/h5,7-8,11,13-14H,3-4,6,9-10,12,15H2,1-2H3
InChIKeyIXBFKCAPRDJKEG-UHFFFAOYSA-N
XLogP3.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-benzyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
CID 16187638
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate
CID 16188448
ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 24793897
ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16187322
ethyl 4-(4-chlorobenzyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate
CID 16187631
ethyl 4-(4-chlorobenzyl)-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate
CID 16188620
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16189201
ethyl 1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16191980
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24791155
ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24791594
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
CID 45198201
ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate
CID 45196393

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate (CID 24790289) is ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cnn(CC)c2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is IXBFKCAPRDJKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-3-25-14-17(13-23-25)19(26)24-10-6-9-21(15-24,20(27)28-4-2)12-16-7-5-8-18(22)11-16/h5,7-8,11,13-14H,3-4,6,9-10,12,15H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24790289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).