ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

C29H32N6O4 — CID 46093406

About ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46093406) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
• PubChem CID: 46093406
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)nn4C)CC3)cc2)n(-c2ccccc2OC)n1
• InChI: InChI=1S/C29H32N6O4/c1-5-39-29(37)23-19-25(35(31-23)24-8-6-7-9-27(24)38-4)21-10-12-22(13-11-21)33-14-16-34(17-15-33)28(36)26-18-20(2)30-32(26)3/h6-13,18-19H,5,14-17H2,1-4H3
• InChIKey: HGEHVTJZQYBBAM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (CID 46093406) is ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?

The canonical SMILES for ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)nn4C)CC3)cc2)n(-c2ccccc2OC)n1.

What is the InChIKey of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?

The InChIKey is HGEHVTJZQYBBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-5-39-29(37)23-19-25(35(31-23)24-8-6-7-9-27(24)38-4)21-10-12-22(13-11-21)33-14-16-34(17-15-33)28(36)26-18-20(2)30-32(26)3/h6-13,18-19H,5,14-17H2,1-4H3.

What are the key properties of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?

ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 528.61 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 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).