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

C27H33N3O3 — CID 98632081

IUPACethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccccc2)C1
InChIInChI=1S/C27H33N3O3/c1-4-33-27(32)23-11-8-14-29(17-23)18-26(31)30-25(21-9-6-5-7-10-21)16-24(28-30)22-13-12-19(2)20(3)15-22/h5-7,9-10,12-13,15,23,25H,4,8,11,14,16-18H2,1-3H3/t23-,25+/m0/s1
InChIKeyINDPNGGZZBGCES-UKILVPOCSA-N
MW447.58 g/mol
LogP4.26
Rot. Bonds6

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

ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 98632081) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID98632081
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nameethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccccc2)C1
InChIInChI=1S/C27H33N3O3/c1-4-33-27(32)23-11-8-14-29(17-23)18-26(31)30-25(21-9-6-5-7-10-21)16-24(28-30)22-13-12-19(2)20(3)15-22/h5-7,9-10,12-13,15,23,25H,4,8,11,14,16-18H2,1-3H3/t23-,25+/m0/s1
InChIKeyINDPNGGZZBGCES-UKILVPOCSA-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

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Related Compounds

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-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632043
ethyl (3R)-1-[2-[(3S)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229080
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)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229534
ethyl 1-[2-[5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46030791
ethyl (3R)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229552
ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229553
ethyl (3R)-1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632091
ethyl 1-[2-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46029863
ethyl (3S)-1-[2-[(3S)-3-(2-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228485
ethyl (3R)-1-[2-[(3S)-3-(2-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228484

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 98632081) is ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)C[C@@H]2c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is INDPNGGZZBGCES-UKILVPOCSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-33-27(32)23-11-8-14-29(17-23)18-26(31)30-25(21-9-6-5-7-10-21)16-24(28-30)22-13-12-19(2)20(3)15-22/h5-7,9-10,12-13,15,23,25H,4,8,11,14,16-18H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-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 (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 98632081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).