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

C31H37N5O5 — CID 155422661

IUPACethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(-c3cc(CCOC)[nH]n3)cc2)CC1
InChIInChI=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)
InChIKeyQAGFFCWKKZHMHW-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.20
Rot. Bonds12

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 Nameethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422661
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Nameethyl 5-[4-[4-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCC(c2ccc(-c3cc(CCOC)[nH]n3)cc2)CC1
InChIInChI=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)
InChIKeyQAGFFCWKKZHMHW-UHFFFAOYSA-N
XLogP5.20
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).