ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

C27H25ClN4O4 — CID 46085923

About ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46085923) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
• PubChem CID: 46085923
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C27H25ClN4O4/c1-2-35-27(34)22-18-24(32(29-22)23-7-4-3-6-21(23)28)19-9-11-20(12-10-19)30-13-15-31(16-14-30)26(33)25-8-5-17-36-25/h3-12,17-18H,2,13-16H2,1H3
• InChIKey: SLSRCMRYQSVCRX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46085923) is ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)n(-c2ccccc2Cl)n1.

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

The InChIKey is SLSRCMRYQSVCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-2-35-27(34)22-18-24(32(29-22)23-7-4-3-6-21(23)28)19-9-11-20(12-10-19)30-13-15-31(16-14-30)26(33)25-8-5-17-36-25/h3-12,17-18H,2,13-16H2,1H3.

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

ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 504.97 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46085923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).