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

C27H32ClN3O5 — CID 93228824

IUPACethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C27H32ClN3O5/c1-4-36-27(33)18-11-13-30(14-12-18)17-26(32)31-24(21-10-9-19(34-2)15-25(21)35-3)16-23(29-31)20-7-5-6-8-22(20)28/h5-10,15,18,24H,4,11-14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyNLZBFPQOCDECOJ-DEOSSOPVSA-N
MW514.02 g/mol
LogP4.31
Rot. Bonds8

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

ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93228824) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID93228824
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Nameethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C27H32ClN3O5/c1-4-36-27(33)18-11-13-30(14-12-18)17-26(32)31-24(21-10-9-19(34-2)15-25(21)35-3)16-23(29-31)20-7-5-6-8-22(20)28/h5-10,15,18,24H,4,11-14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyNLZBFPQOCDECOJ-DEOSSOPVSA-N
XLogP4.31
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 93227883
ethyl 1-[2-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228553
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228821
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228820
ethyl 1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 98432067
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-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228805
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46029827
1-[2-[(3R)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 93227688
ethyl 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228900
1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228822
1-[2-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 46030565

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93228824) is ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is NLZBFPQOCDECOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-4-36-27(33)18-11-13-30(14-12-18)17-26(32)31-24(21-10-9-19(34-2)15-25(21)35-3)16-23(29-31)20-7-5-6-8-22(20)28/h5-10,15,18,24H,4,11-14,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93228824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).