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

C25H27Cl2N3O3 — CID 93226574

IUPACethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccccc2Cl)C1
InChIInChI=1S/C25H27Cl2N3O3/c1-2-33-25(32)17-8-7-13-29(15-17)16-24(31)30-23(19-10-4-6-12-21(19)27)14-22(28-30)18-9-3-5-11-20(18)26/h3-6,9-12,17,23H,2,7-8,13-16H2,1H3/t17-,23+/m1/s1
InChIKeyZVDYYTZAQRTFDU-HXOBKFHXSA-N
MW488.42 g/mol
LogP4.95
Rot. Bonds6

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

ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 93226574) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID93226574
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Nameethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccccc2Cl)C1
InChIInChI=1S/C25H27Cl2N3O3/c1-2-33-25(32)17-8-7-13-29(15-17)16-24(31)30-23(19-10-4-6-12-21(19)27)14-22(28-30)18-9-3-5-11-20(18)26/h3-6,9-12,17,23H,2,7-8,13-16H2,1H3/t17-,23+/m1/s1
InChIKeyZVDYYTZAQRTFDU-HXOBKFHXSA-N
XLogP4.95
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 (3R)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98631925
ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98631927
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 42844493
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)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226744
ethyl (3R)-1-[2-[(3S)-3-(2-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228484
ethyl (3S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632365
ethyl 1-[2-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228553
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031517
ethyl (3S)-1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229447

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 93226574) is ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccccc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is ZVDYYTZAQRTFDU-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-2-33-25(32)17-8-7-13-29(15-17)16-24(31)30-23(19-10-4-6-12-21(19)27)14-22(28-30)18-9-3-5-11-20(18)26/h3-6,9-12,17,23H,2,7-8,13-16H2,1H3/t17-,23+/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 488.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 93226574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).