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

C28H35N3O4 — CID 93229220

IUPACethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccccc3OC)C[C@H]2c2cc(C)ccc2C)CC1
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)21-12-14-30(15-13-21)18-27(32)31-25(23-16-19(2)10-11-20(23)3)17-24(29-31)22-8-6-7-9-26(22)34-4/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyPVHBXTKHFBDDDY-VWLOTQADSA-N
MW477.61 g/mol
LogP4.26
Rot. Bonds7

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

ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93229220) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID93229220
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccccc3OC)C[C@H]2c2cc(C)ccc2C)CC1
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)21-12-14-30(15-13-21)18-27(32)31-25(23-16-19(2)10-11-20(23)3)17-24(29-31)22-8-6-7-9-26(22)34-4/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyPVHBXTKHFBDDDY-VWLOTQADSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-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-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228553
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229225
ethyl 1-[2-[(3R)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93229145
ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228824
ethyl 1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93229780
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-[(3R)-3-(2,5-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228900
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
ethyl 1-[2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031635
1-[2-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 46030565
1-[(3R)-5-(2-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93228403

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93229220) is ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccccc3OC)C[C@H]2c2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is PVHBXTKHFBDDDY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-35-28(33)21-12-14-30(15-13-21)18-27(32)31-25(23-16-19(2)10-11-20(23)3)17-24(29-31)22-8-6-7-9-26(22)34-4/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1.
What are the key properties of ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93229220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).