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

C29H37N3O7 — CID 98632308

IUPACethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C29H37N3O7/c1-6-39-29(34)24-9-7-8-14-31(24)18-28(33)32-25(22-15-19(35-2)11-13-26(22)37-4)17-23(30-32)21-12-10-20(36-3)16-27(21)38-5/h10-13,15-16,24-25H,6-9,14,17-18H2,1-5H3/t24-,25-/m1/s1
InChIKeyXMZIKNYRTOXQHT-JWQCQUIFSA-N
MW539.63 g/mol
LogP3.82
Rot. Bonds10

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

ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 98632308) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID98632308
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Nameethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C29H37N3O7/c1-6-39-29(34)24-9-7-8-14-31(24)18-28(33)32-25(22-15-19(35-2)11-13-26(22)37-4)17-23(30-32)21-12-10-20(36-3)16-27(21)38-5/h10-13,15-16,24-25H,6-9,14,17-18H2,1-5H3/t24-,25-/m1/s1
InChIKeyXMZIKNYRTOXQHT-JWQCQUIFSA-N
XLogP3.82
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(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 (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 (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-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030348
ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
ethyl (3S)-1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229447
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 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228900
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93227127

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of 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) is ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is XMZIKNYRTOXQHT-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-6-39-29(34)24-9-7-8-14-31(24)18-28(33)32-25(22-15-19(35-2)11-13-26(22)37-4)17-23(30-32)21-12-10-20(36-3)16-27(21)38-5/h10-13,15-16,24-25H,6-9,14,17-18H2,1-5H3/t24-,25-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 98632308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).