ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate

C25H30ClN5O5 — CID 68652527

About ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate

ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate (PubChem CID 68652527) has the molecular formula C25H30ClN5O5 and a molecular weight of 516.00 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate
• PubChem CID: 68652527
• Molecular Formula: C25H30ClN5O5
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.19
• IUPAC Name: ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1c(-c2cc(C)on2)nn(CC(=O)N2CCN(c3ccc(Cl)c(OC)c3)CC2C)c1C
• InChI: InChI=1S/C25H30ClN5O5/c1-6-35-25(33)23-17(4)31(27-24(23)20-11-16(3)36-28-20)14-22(32)30-10-9-29(13-15(30)2)18-7-8-19(26)21(12-18)34-5/h7-8,11-12,15H,6,9-10,13-14H2,1-5H3
• InChIKey: LKVYEACILNXMDA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 102.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate (CID 68652527) is ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate is CCOC(=O)c1c(-c2cc(C)on2)nn(CC(=O)N2CCN(c3ccc(Cl)c(OC)c3)CC2C)c1C.

What is the InChIKey of ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate?

The InChIKey is LKVYEACILNXMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O5/c1-6-35-25(33)23-17(4)31(27-24(23)20-11-16(3)36-28-20)14-22(32)30-10-9-29(13-15(30)2)18-7-8-19(26)21(12-18)34-5/h7-8,11-12,15H,6,9-10,13-14H2,1-5H3.

What are the key properties of ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate?

ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate has a molecular weight of 516.00 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 68652527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).