3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole

C15H15N5O — CID 135386952

IUPAC3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole
SMILESCCc1nccn1Cc1cc(C#Cc2cnn(C)c2)on1
InChIInChI=1S/C15H15N5O/c1-3-15-16-6-7-20(15)11-13-8-14(21-18-13)5-4-12-9-17-19(2)10-12/h6-10H,3,11H2,1-2H3
InChIKeyKDNPBEFKWYBZBI-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.62
Rot. Bonds3

About 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole

3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole (PubChem CID 135386952) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole
PubChem CID135386952
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole
SMILESCCc1nccn1Cc1cc(C#Cc2cnn(C)c2)on1
InChIInChI=1S/C15H15N5O/c1-3-15-16-6-7-20(15)11-13-8-14(21-18-13)5-4-12-9-17-19(2)10-12/h6-10H,3,11H2,1-2H3
InChIKeyKDNPBEFKWYBZBI-UHFFFAOYSA-N
XLogP1.62
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole?
The IUPAC name of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole (CID 135386952) is 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole.
What is the SMILES notation for 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole?
The canonical SMILES for 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole is CCc1nccn1Cc1cc(C#Cc2cnn(C)c2)on1.
What is the InChIKey of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole?
The InChIKey is KDNPBEFKWYBZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-3-15-16-6-7-20(15)11-13-8-14(21-18-13)5-4-12-9-17-19(2)10-12/h6-10H,3,11H2,1-2H3.
What are the key properties of 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole?
3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole has a molecular weight of 281.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole is sourced from PubChem (CID 135386952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).