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

C24H23ClFN3O3 — CID 42758468

IUPACethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C24H23ClFN3O3/c1-2-32-24(31)17-6-5-13-28(15-17)23(30)22-14-20(16-9-11-18(26)12-10-16)27-29(22)21-8-4-3-7-19(21)25/h3-4,7-12,14,17H,2,5-6,13,15H2,1H3
InChIKeySPIAJYLTNSFERC-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.75
Rot. Bonds5

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

ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42758468) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID42758468
Molecular FormulaC24H23ClFN3O3
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC Nameethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2Cl)C1
InChIInChI=1S/C24H23ClFN3O3/c1-2-32-24(31)17-6-5-13-28(15-17)23(30)22-14-20(16-9-11-18(26)12-10-16)27-29(22)21-8-4-3-7-19(21)25/h3-4,7-12,14,17H,2,5-6,13,15H2,1H3
InChIKeySPIAJYLTNSFERC-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-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 5124414
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
ethyl (3S)-1-[5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 93009059
ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 46079626
ethyl (3R)-1-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperidine-3-carboxylate
CID 7745228
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576
ethyl 1-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidine-3-carboxylate
CID 42877502
ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 42758468) is ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2Cl)C1.
What is the InChIKey of ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is SPIAJYLTNSFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c1-2-32-24(31)17-6-5-13-28(15-17)23(30)22-14-20(16-9-11-18(26)12-10-16)27-29(22)21-8-4-3-7-19(21)25/h3-4,7-12,14,17H,2,5-6,13,15H2,1H3.
What are the key properties of ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(2-chlorophenyl)-3-(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-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42758468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).