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

C25H27ClFN3O3 — CID 98631927

IUPACethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2Cl)C1
InChIInChI=1S/C25H27ClFN3O3/c1-2-33-25(32)18-6-5-13-29(15-18)16-24(31)30-23(20-7-3-4-8-21(20)26)14-22(28-30)17-9-11-19(27)12-10-17/h3-4,7-12,18,23H,2,5-6,13-16H2,1H3/t18-,23+/m0/s1
InChIKeyIPXGZJKTVJVGMS-FDDCHVKYSA-N
MW471.96 g/mol
LogP4.43
Rot. Bonds6

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

ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 98631927) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID98631927
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Nameethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2Cl)C1
InChIInChI=1S/C25H27ClFN3O3/c1-2-33-25(32)18-6-5-13-29(15-18)16-24(31)30-23(20-7-3-4-8-21(20)26)14-22(28-30)17-9-11-19(27)12-10-17/h3-4,7-12,18,23H,2,5-6,13-16H2,1H3/t18-,23+/m0/s1
InChIKeyIPXGZJKTVJVGMS-FDDCHVKYSA-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

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Related Compounds

ethyl (3R)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98631925
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 42844493
ethyl (3R)-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632076
ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226574
ethyl (3S)-1-[2-[(3S)-3-(2-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228485
ethyl (3R)-1-[2-[(3S)-3-(2-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228484
ethyl (3R)-1-[2-[(3S)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229534
ethyl (3R)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632043
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46029827
ethyl (3R)-1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632091
ethyl 1-[2-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46029863
ethyl 1-[2-[5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46030791

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 98631927) is ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2Cl)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is IPXGZJKTVJVGMS-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-2-33-25(32)18-6-5-13-29(15-18)16-24(31)30-23(20-7-3-4-8-21(20)26)14-22(28-30)17-9-11-19(27)12-10-17/h3-4,7-12,18,23H,2,5-6,13-16H2,1H3/t18-,23+/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-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 (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 98631927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).