ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C24H23ClFN3O3 — CID 42759372

IUPACethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C24H23ClFN3O3/c1-2-32-24(31)16-6-5-13-28(15-16)23(30)22-14-21(19-7-3-4-8-20(19)25)27-29(22)18-11-9-17(26)10-12-18/h3-4,7-12,14,16H,2,5-6,13,15H2,1H3
InChIKeyJTKYZYRHRJZMRL-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.75
Rot. Bonds5

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

ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42759372) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID42759372
Molecular FormulaC24H23ClFN3O3
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC Nameethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C24H23ClFN3O3/c1-2-32-24(31)16-6-5-13-28(15-16)23(30)22-14-21(19-7-3-4-8-20(19)25)27-29(22)18-11-9-17(26)10-12-18/h3-4,7-12,14,16H,2,5-6,13,15H2,1H3
InChIKeyJTKYZYRHRJZMRL-UHFFFAOYSA-N
XLogP4.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 4-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 42759373
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837
ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759370
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46105384
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5031465
ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 5124414
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 42759372) is ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is JTKYZYRHRJZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c1-2-32-24(31)16-6-5-13-28(15-16)23(30)22-14-21(19-7-3-4-8-20(19)25)27-29(22)18-11-9-17(26)10-12-18/h3-4,7-12,14,16H,2,5-6,13,15H2,1H3.
What are the key properties of ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42759372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).