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

C28H35N3O4 — CID 98632484

IUPACethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-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]1c1ccccc1OC
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)24-11-8-9-15-30(24)18-27(32)31-25(22-10-6-7-12-26(22)34-4)17-23(29-31)21-14-13-19(2)16-20(21)3/h6-7,10,12-14,16,24-25H,5,8-9,11,15,17-18H2,1-4H3/t24-,25-/m1/s1
InChIKeyADUXLCMTTVOZAG-JWQCQUIFSA-N
MW477.61 g/mol
LogP4.41
Rot. Bonds7

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

ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 98632484) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID98632484
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-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]1c1ccccc1OC
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)24-11-8-9-15-30(24)18-27(32)31-25(22-10-6-7-12-26(22)34-4)17-23(29-31)21-14-13-19(2)16-20(21)3/h6-7,10,12-14,16,24-25H,5,8-9,11,15,17-18H2,1-4H3/t24-,25-/m1/s1
InChIKeyADUXLCMTTVOZAG-JWQCQUIFSA-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

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Related Compounds

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 (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93228111
ethyl 1-[2-[3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030524
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-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632308
ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227986
ethyl (2R)-1-[2-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632392
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229810
ethyl 1-[2-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 42844814
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030348
1-[(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229757

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 98632484) is ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-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]1c1ccccc1OC.
What is the InChIKey of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is ADUXLCMTTVOZAG-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-35-28(33)24-11-8-9-15-30(24)18-27(32)31-25(22-10-6-7-12-26(22)34-4)17-23(29-31)21-14-13-19(2)16-20(21)3/h6-7,10,12-14,16,24-25H,5,8-9,11,15,17-18H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-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 (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 98632484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).