ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C31H37N5O5 — CID 155422661

About ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422661) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
• PubChem CID: 155422661
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
• SMILES: CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(-c3cc(CCOC)[nH]n3)cc2)CC1
• InChI: InChI=1S/C31H37N5O5/c1-4-40-31(37)29-30(36(35-34-29)20-21-5-13-26(39-3)14-6-21)41-27-15-11-23(12-16-27)22-7-9-24(10-8-22)28-19-25(32-33-28)17-18-38-2/h5-10,13-14,19,23,27H,4,11-12,15-18,20H2,1-3H3,(H,32,33)
• InChIKey: QAGFFCWKKZHMHW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

The IUPAC name of ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422661) is ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

The canonical SMILES for ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(-c3cc(CCOC)[nH]n3)cc2)CC1.

What is the InChIKey of ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

The InChIKey is QAGFFCWKKZHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-4-40-31(37)29-30(36(35-34-29)20-21-5-13-26(39-3)14-6-21)41-27-15-11-23(12-16-27)22-7-9-24(10-8-22)28-19-25(32-33-28)17-18-38-2/h5-10,13-14,19,23,27H,4,11-12,15-18,20H2,1-3H3,(H,32,33).

What are the key properties of ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?

ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).