ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

C28H35N3O4 — CID 93228111

IUPACethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccc(C)cc2C)C[C@H]1c1cccc(OC)c1
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)25-11-6-7-14-30(25)18-27(32)31-26(21-9-8-10-22(16-21)34-4)17-24(29-31)23-13-12-19(2)15-20(23)3/h8-10,12-13,15-16,25-26H,5-7,11,14,17-18H2,1-4H3/t25-,26-/m0/s1
InChIKeyCCEQFBHMEOWOHJ-UIOOFZCWSA-N
MW477.61 g/mol
LogP4.41
Rot. Bonds7

About ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 93228111) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID93228111
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccc(C)cc2C)C[C@H]1c1cccc(OC)c1
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)25-11-6-7-14-30(25)18-27(32)31-26(21-9-8-10-22(16-21)34-4)17-24(29-31)23-13-12-19(2)15-20(23)3/h8-10,12-13,15-16,25-26H,5-7,11,14,17-18H2,1-4H3/t25-,26-/m0/s1
InChIKeyCCEQFBHMEOWOHJ-UIOOFZCWSA-N
XLogP4.41
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030549
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632484
ethyl 1-[2-[3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030524
1-[2-[5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 46030637
ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632176
ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030377
ethyl (3R)-1-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93230123
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632308
ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632339
ethyl (2R)-1-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227710
ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632379
ethyl (2S)-1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 124822735

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 93228111) is ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccc(C)cc2C)C[C@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is CCEQFBHMEOWOHJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-35-28(33)25-11-6-7-14-30(25)18-27(32)31-26(21-9-8-10-22(16-21)34-4)17-24(29-31)23-13-12-19(2)15-20(23)3/h8-10,12-13,15-16,25-26H,5-7,11,14,17-18H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 93228111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).