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

C27H37N5O4 — CID 142617952

IUPACethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
SMILESCCCC(O)(CC)Cn1nccc1-c1ccc(C2CCC(Oc3nn[nH]c3C(=O)OCC)CC2)cc1
InChIInChI=1S/C27H37N5O4/c1-4-16-27(34,5-2)18-32-23(15-17-28-32)21-9-7-19(8-10-21)20-11-13-22(14-12-20)36-25-24(29-31-30-25)26(33)35-6-3/h7-10,15,17,20,22,34H,4-6,11-14,16,18H2,1-3H3,(H,29,30,31)
InChIKeyKKTIDHKJMFHSND-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.89
Rot. Bonds11

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

ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate (PubChem CID 142617952) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
PubChem CID142617952
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Nameethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
SMILESCCCC(O)(CC)Cn1nccc1-c1ccc(C2CCC(Oc3nn[nH]c3C(=O)OCC)CC2)cc1
InChIInChI=1S/C27H37N5O4/c1-4-16-27(34,5-2)18-32-23(15-17-28-32)21-9-7-19(8-10-21)20-11-13-22(14-12-20)36-25-24(29-31-30-25)26(33)35-6-3/h7-10,15,17,20,22,34H,4-6,11-14,16,18H2,1-3H3,(H,29,30,31)
InChIKeyKKTIDHKJMFHSND-UHFFFAOYSA-N
XLogP4.89
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422730
ethyl 4-[3-(4-methylphenyl)cyclopentyl]oxy-1H-triazole-5-carboxylate
CID 155422688
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylic acid;4-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 160623008
4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250694
4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250375
ethyl 5-cyclopropyl-1-(2-ethyl-2-hydroxybutyl)triazole-4-carboxylate
CID 103106962
ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
CID 75357944
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
ethyl 4-methyl-3-(oxan-2-yloxy)-1H-pyrazole-5-carboxylate
CID 102538257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate (CID 142617952) is ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate is CCCC(O)(CC)Cn1nccc1-c1ccc(C2CCC(Oc3nn[nH]c3C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The InChIKey is KKTIDHKJMFHSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-4-16-27(34,5-2)18-32-23(15-17-28-32)21-9-7-19(8-10-21)20-11-13-22(14-12-20)36-25-24(29-31-30-25)26(33)35-6-3/h7-10,15,17,20,22,34H,4-6,11-14,16,18H2,1-3H3,(H,29,30,31).
What are the key properties of ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 142617952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).