ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate

C31H29N5O4 — CID 46093276

About ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46093276) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
• PubChem CID: 46093276
• Molecular Formula: C31H29N5O4
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.22
• IUPAC Name: ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)n(-c2ccc(OC)cc2)n1
• InChI: InChI=1S/C31H29N5O4/c1-3-40-31(38)28-20-29(36(33-28)26-11-13-27(39-2)14-12-26)23-7-9-25(10-8-23)34-15-17-35(18-16-34)30(37)24-6-4-5-22(19-24)21-32/h4-14,19-20H,3,15-18H2,1-2H3
• InChIKey: CDWVPXXQAYDDSW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 100.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 46093276) is ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)n(-c2ccc(OC)cc2)n1.

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

The InChIKey is CDWVPXXQAYDDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-3-40-31(38)28-20-29(36(33-28)26-11-13-27(39-2)14-12-26)23-7-9-25(10-8-23)34-15-17-35(18-16-34)30(37)24-6-4-5-22(19-24)21-32/h4-14,19-20H,3,15-18H2,1-2H3.

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

ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).