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

C28H35N3O4 — CID 46031366

IUPACethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc(OC)cc2)C1
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)22-7-6-14-30(17-22)18-27(32)31-26(21-10-12-23(34-4)13-11-21)16-25(29-31)24-15-19(2)8-9-20(24)3/h8-13,15,22,26H,5-7,14,16-18H2,1-4H3
InChIKeyXFTYOIMUGKEVET-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.26
Rot. Bonds7

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

ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 46031366) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID46031366
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc(OC)cc2)C1
InChIInChI=1S/C28H35N3O4/c1-5-35-28(33)22-7-6-14-30(17-22)18-27(32)31-26(21-10-12-23(34-4)13-11-21)16-25(29-31)24-15-19(2)8-9-20(24)3/h8-13,15,22,26H,5-7,14,16-18H2,1-4H3
InChIKeyXFTYOIMUGKEVET-UHFFFAOYSA-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-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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 1-[2-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031008
ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226492
ethyl (3R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226744
ethyl (3R)-1-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226769
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)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031517
ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228029
ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228285
1-[5-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46030944
ethyl 1-[2-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031337

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 46031366) is ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)N2N=C(c3cc(C)ccc3C)CC2c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is XFTYOIMUGKEVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-35-28(33)22-7-6-14-30(17-22)18-27(32)31-26(21-10-12-23(34-4)13-11-21)16-25(29-31)24-15-19(2)8-9-20(24)3/h8-13,15,22,26H,5-7,14,16-18H2,1-4H3.
What are the key properties of ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-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-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 46031366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).