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

C27H32ClN3O3 — CID 46030352

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

ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 46030352) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• PubChem CID: 46030352
• Molecular Formula: C27H32ClN3O3
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.21
• IUPAC Name: ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCCN1CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32ClN3O3/c1-4-34-27(33)24-7-5-6-14-30(24)17-26(32)31-25(20-10-12-22(28)13-11-20)16-23(29-31)21-9-8-18(2)19(3)15-21/h8-13,15,24-25H,4-7,14,16-17H2,1-3H3
• InChIKey: NZVBCRFMMQYZSN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 62.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The IUPAC name of ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 46030352) is ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

What is the SMILES notation for ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The canonical SMILES for ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(Cl)cc1.

What is the InChIKey of ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The InChIKey is NZVBCRFMMQYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-4-34-27(33)24-7-5-6-14-30(24)17-26(32)31-25(20-10-12-22(28)13-11-20)16-23(29-31)21-9-8-18(2)19(3)15-21/h8-13,15,24-25H,4-7,14,16-17H2,1-3H3.

What are the key properties of ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 482.02 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 46030352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).