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

C26H30ClN3O3 — CID 93229553

IUPACethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H30ClN3O3/c1-3-33-26(32)21-8-5-13-29(16-21)17-25(31)30-24(19-9-11-22(27)12-10-19)15-23(28-30)20-7-4-6-18(2)14-20/h4,6-7,9-12,14,21,24H,3,5,8,13,15-17H2,1-2H3/t21-,24-/m0/s1
InChIKeyKFMVWJRCNDAJBJ-URXFXBBRSA-N
MW468.00 g/mol
LogP4.60
Rot. Bonds6

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

ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 93229553) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID93229553
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Nameethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H30ClN3O3/c1-3-33-26(32)21-8-5-13-29(16-21)17-25(31)30-24(19-9-11-22(27)12-10-19)15-23(28-30)20-7-4-6-18(2)14-20/h4,6-7,9-12,14,21,24H,3,5,8,13,15-17H2,1-2H3/t21-,24-/m0/s1
InChIKeyKFMVWJRCNDAJBJ-URXFXBBRSA-N
XLogP4.60
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229552
ethyl (3R)-1-[2-[(3S)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229534
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
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-[(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-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632081
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-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632076
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)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229080

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 93229553) is ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3cccc(C)c3)C[C@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is KFMVWJRCNDAJBJ-URXFXBBRSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-3-33-26(32)21-8-5-13-29(16-21)17-25(31)30-24(19-9-11-22(27)12-10-19)15-23(28-30)20-7-4-6-18(2)14-20/h4,6-7,9-12,14,21,24H,3,5,8,13,15-17H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 468.00 g/mol, XLogP of 4.60, 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-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 93229553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).