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

C26H35N5O4 — CID 155422730

IUPACmethyl 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)OC)CC2)cc1
InChIInChI=1S/C26H35N5O4/c1-4-15-26(33,5-2)17-31-22(14-16-27-31)20-8-6-18(7-9-20)19-10-12-21(13-11-19)35-24-23(25(32)34-3)28-30-29-24/h6-9,14,16,19,21,33H,4-5,10-13,15,17H2,1-3H3,(H,28,29,30)
InChIKeyCWTXRMYUZGZZIG-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.50
Rot. Bonds10

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

methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate (PubChem CID 155422730) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
PubChem CID155422730
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Namemethyl 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)OC)CC2)cc1
InChIInChI=1S/C26H35N5O4/c1-4-15-26(33,5-2)17-31-22(14-16-27-31)20-8-6-18(7-9-20)19-10-12-21(13-11-19)35-24-23(25(32)34-3)28-30-29-24/h6-9,14,16,19,21,33H,4-5,10-13,15,17H2,1-3H3,(H,28,29,30)
InChIKeyCWTXRMYUZGZZIG-UHFFFAOYSA-N
XLogP4.50
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 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

ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617952
ethyl 4-[3-(4-methylphenyl)cyclopentyl]oxy-1H-triazole-5-carboxylate
CID 155422688
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250694
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-[(5-phenylpyrazol-1-yl)methyl]pentan-3-ol
CID 142618045
4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250375
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-[2-[(1-hydroxycyclohexyl)methyl]pyrazol-3-yl]cyclohexa-1,3-dien-1-yl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 163755301
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250666

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate (CID 155422730) is methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for methyl 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)OC)CC2)cc1.
What is the InChIKey of methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The InChIKey is CWTXRMYUZGZZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-4-15-26(33,5-2)17-31-22(14-16-27-31)20-8-6-18(7-9-20)19-10-12-21(13-11-19)35-24-23(25(32)34-3)28-30-29-24/h6-9,14,16,19,21,33H,4-5,10-13,15,17H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 155422730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).