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

C28H35N3O3 — CID 98632339

IUPACethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2cc(C)ccc2C)C[C@@H]1c1ccccc1C
InChIInChI=1S/C28H35N3O3/c1-5-34-28(33)25-12-8-9-15-30(25)18-27(32)31-26(22-11-7-6-10-20(22)3)17-24(29-31)23-16-19(2)13-14-21(23)4/h6-7,10-11,13-14,16,25-26H,5,8-9,12,15,17-18H2,1-4H3/t25-,26+/m0/s1
InChIKeyWFAGQZRIYFCTHP-IZZNHLLZSA-N
MW461.61 g/mol
LogP4.71
Rot. Bonds6

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

ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 98632339) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID98632339
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nameethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2cc(C)ccc2C)C[C@@H]1c1ccccc1C
InChIInChI=1S/C28H35N3O3/c1-5-34-28(33)25-12-8-9-15-30(25)18-27(32)31-26(22-11-7-6-10-20(22)3)17-24(29-31)23-16-19(2)13-14-21(23)4/h6-7,10-11,13-14,16,25-26H,5,8-9,12,15,17-18H2,1-4H3/t25-,26+/m0/s1
InChIKeyWFAGQZRIYFCTHP-IZZNHLLZSA-N
XLogP4.71
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
ethyl 1-[2-[3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030524
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 (3S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632365
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
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-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030549
ethyl (2R)-1-[2-[(3R)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632494
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-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031517
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 98632339) is ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2cc(C)ccc2C)C[C@@H]1c1ccccc1C.
What is the InChIKey of ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is WFAGQZRIYFCTHP-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-5-34-28(33)25-12-8-9-15-30(25)18-27(32)31-26(22-11-7-6-10-20(22)3)17-24(29-31)23-16-19(2)13-14-21(23)4/h6-7,10-11,13-14,16,25-26H,5,8-9,12,15,17-18H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 98632339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).