2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium

C21H27N4O3+ — CID 147854485

IUPAC2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium
SMILESC[OH+]CCc1c(-c2nc(-c3ccc(CO)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C21H26N4O3/c1-27-12-11-19-18(13-22-25(19)17-5-3-2-4-6-17)21-23-20(24-28-21)16-9-7-15(14-26)8-10-16/h7-10,13,17,26H,2-6,11-12,14H2,1H3/p+1
InChIKeyHVLXSAMBYAILJL-UHFFFAOYSA-O
MW383.47 g/mol
LogP3.30
Rot. Bonds7

About 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium

2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium (PubChem CID 147854485) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium.

Molecular Properties

Compound Name2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium
PubChem CID147854485
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium
SMILESC[OH+]CCc1c(-c2nc(-c3ccc(CO)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C21H26N4O3/c1-27-12-11-19-18(13-22-25(19)17-5-3-2-4-6-17)21-23-20(24-28-21)16-9-7-15(14-26)8-10-16/h7-10,13,17,26H,2-6,11-12,14H2,1H3/p+1
InChIKeyHVLXSAMBYAILJL-UHFFFAOYSA-O
XLogP3.30
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium?
The IUPAC name of 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium (CID 147854485) is 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium.
What is the SMILES notation for 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium?
The canonical SMILES for 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium is C[OH+]CCc1c(-c2nc(-c3ccc(CO)cc3)no2)cnn1C1CCCCC1.
What is the InChIKey of 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium?
The InChIKey is HVLXSAMBYAILJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-27-12-11-19-18(13-22-25(19)17-5-3-2-4-6-17)21-23-20(24-28-21)16-9-7-15(14-26)8-10-16/h7-10,13,17,26H,2-6,11-12,14H2,1H3/p+1.
What are the key properties of 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium?
2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium has a molecular weight of 383.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexyl-4-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]ethyl-methyloxidanium is sourced from PubChem (CID 147854485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).