ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate

C24H32ClN5O5S — CID 53336519

About ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 53336519) has the molecular formula C24H32ClN5O5S and a molecular weight of 538.07 g/mol. Its IUPAC name is ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
• PubChem CID: 53336519
• Molecular Formula: C24H32ClN5O5S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.18
• IUPAC Name: ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1
• InChI: InChI=1S/C24H32ClN5O5S/c1-3-29-17-19(23(31)28-11-9-18(10-12-28)24(32)35-4-2)22(26-29)36(33,34)30-15-13-27(14-16-30)21-8-6-5-7-20(21)25/h5-8,17-18H,3-4,9-16H2,1-2H3
• InChIKey: LFPZYRXRPWFWRG-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 105.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate (CID 53336519) is ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1.

What is the InChIKey of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?

The InChIKey is LFPZYRXRPWFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O5S/c1-3-29-17-19(23(31)28-11-9-18(10-12-28)24(32)35-4-2)22(26-29)36(33,34)30-15-13-27(14-16-30)21-8-6-5-7-20(21)25/h5-8,17-18H,3-4,9-16H2,1-2H3.

What are the key properties of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?

ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 538.07 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 53336519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).