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

C29H37N3O5 — CID 93228805

IUPACethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C29H37N3O5/c1-6-37-29(34)21-11-13-31(14-12-21)18-28(33)32-26(24-10-9-23(35-4)16-27(24)36-5)17-25(30-32)22-8-7-19(2)20(3)15-22/h7-10,15-16,21,26H,6,11-14,17-18H2,1-5H3/t26-/m1/s1
InChIKeyRZPGKVJKVXABSF-AREMUKBSSA-N
MW507.63 g/mol
LogP4.27
Rot. Bonds8

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

ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93228805) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID93228805
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nameethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C29H37N3O5/c1-6-37-29(34)21-11-13-31(14-12-21)18-28(33)32-26(24-10-9-23(35-4)16-27(24)36-5)17-25(30-32)22-8-7-19(2)20(3)15-22/h7-10,15-16,21,26H,6,11-14,17-18H2,1-5H3/t26-/m1/s1
InChIKeyRZPGKVJKVXABSF-AREMUKBSSA-N
XLogP4.27
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228804
ethyl 1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 98432067
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
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-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031635
ethyl 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228900
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228809
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030975
ethyl 1-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93229780
1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844965
ethyl (3R)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632043

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93228805) is ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is RZPGKVJKVXABSF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-6-37-29(34)21-11-13-31(14-12-21)18-28(33)32-26(24-10-9-23(35-4)16-27(24)36-5)17-25(30-32)22-8-7-19(2)20(3)15-22/h7-10,15-16,21,26H,6,11-14,17-18H2,1-5H3/t26-/m1/s1.
What are the key properties of ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93228805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).