ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate

C25H27ClFN3O3 — CID 46029794

IUPACethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccccc2Cl)CC1
InChIInChI=1S/C25H27ClFN3O3/c1-2-33-25(32)18-11-13-29(14-12-18)16-24(31)30-23(20-5-3-4-6-21(20)26)15-22(28-30)17-7-9-19(27)10-8-17/h3-10,18,23H,2,11-16H2,1H3
InChIKeyGMPHFJJJGQXVEA-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.43
Rot. Bonds6

About ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 46029794) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID46029794
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Nameethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccccc2Cl)CC1
InChIInChI=1S/C25H27ClFN3O3/c1-2-33-25(32)18-11-13-29(14-12-18)16-24(31)30-23(20-5-3-4-6-21(20)26)15-22(28-30)17-7-9-19(27)10-8-17/h3-10,18,23H,2,11-16H2,1H3
InChIKeyGMPHFJJJGQXVEA-UHFFFAOYSA-N
XLogP4.43
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 46029794) is ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is GMPHFJJJGQXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-2-33-25(32)18-11-13-29(14-12-18)16-24(31)30-23(20-5-3-4-6-21(20)26)15-22(28-30)17-7-9-19(27)10-8-17/h3-10,18,23H,2,11-16H2,1H3.
What are the key properties of ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 471.96 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 46029794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).