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

C27H33N3O3 — CID 93230005

IUPACethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N3O3/c1-4-33-27(32)23-13-15-29(16-14-23)18-26(31)30-25(22-11-7-20(3)8-12-22)17-24(28-30)21-9-5-19(2)6-10-21/h5-12,23,25H,4,13-18H2,1-3H3/t25-/m0/s1
InChIKeyHBYRZDGRWZUZCD-VWLOTQADSA-N
MW447.58 g/mol
LogP4.26
Rot. Bonds6

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

ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93230005) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID93230005
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N3O3/c1-4-33-27(32)23-13-15-29(16-14-23)18-26(31)30-25(22-11-7-20(3)8-12-22)17-24(28-30)21-9-5-19(2)6-10-21/h5-12,23,25H,4,13-18H2,1-3H3/t25-/m0/s1
InChIKeyHBYRZDGRWZUZCD-VWLOTQADSA-N
XLogP4.26
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-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-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
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-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031337
ethyl 1-[2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031635
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227604
ethyl 1-[2-[5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46030791
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46029827
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228694
ethyl (3R)-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632076
ethyl (3R)-1-[2-[(3S)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229534
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46030908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93230005) is ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is HBYRZDGRWZUZCD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-33-27(32)23-13-15-29(16-14-23)18-26(31)30-25(22-11-7-20(3)8-12-22)17-24(28-30)21-9-5-19(2)6-10-21/h5-12,23,25H,4,13-18H2,1-3H3/t25-/m0/s1.
What are the key properties of ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93230005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).