2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile

C75H95N17O — CID 157242521

About 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile

2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile (PubChem CID 157242521) has the molecular formula C75H95N17O and a molecular weight of 1250.70 g/mol. Its IUPAC name is 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile.

Molecular Properties

• Compound Name: 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile
• PubChem CID: 157242521
• Molecular Formula: C75H95N17O
• Molecular Weight: 1250.70 g/mol
• Exact Mass: 1249.79
• IUPAC Name: 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile
• SMILES: C#CC1=NC=C(C(C)C)C1.C#CC1=NCC(C(C)C)=C1.C#Cc1[nH]ncc1C(C)C.C#Cc1cc(C(C)C)n(C)n1.C#Cc1ccn(C(C)C)n1.C#Cc1nc(C(C)C)cn1C.C#Cc1nccn1C(C)C.C#Cc1nn(C)cc1C(C)C.CC(C)c1nnc(C#N)o1
• InChI: InChI=1S/3C9H12N2.2C9H11N.3C8H10N2.C6H7N3O/c1-5-9-10-8(7(2)3)6-11(9)4;1-5-9-8(7(2)3)6-11(4)10-9;1-5-8-6-9(7(2)3)11(4)10-8;2*1-4-9-5-8(6-10-9)7(2)3;1-4-8-9-5-6-10(8)7(2)3;1-4-8-5-6-10(9-8)7(2)3;1-4-8-7(6(2)3)5-9-10-8;1-4(2)6-9-8-5(3-7)10-6/h3*1,6-7H,2-4H3;1,6-7H,5H2,2-3H3;1,5,7H,6H2,2-3H3;2*1,5-7H,2-3H3;1,5-6H,2-3H3,(H,9,10);4H,1-2H3
• InChIKey: AVJIYDAMQGHDOV-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 205.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.70
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile?

The IUPAC name of 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile (CID 157242521) is 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile.

What is the SMILES notation for 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile?

The canonical SMILES for 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile is C#CC1=NC=C(C(C)C)C1.C#CC1=NCC(C(C)C)=C1.C#Cc1[nH]ncc1C(C)C.C#Cc1cc(C(C)C)n(C)n1.C#Cc1ccn(C(C)C)n1.C#Cc1nc(C(C)C)cn1C.C#Cc1nccn1C(C)C.C#Cc1nn(C)cc1C(C)C.CC(C)c1nnc(C#N)o1.

What is the InChIKey of 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile?

The InChIKey is AVJIYDAMQGHDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12N2.2C9H11N.3C8H10N2.C6H7N3O/c1-5-9-10-8(7(2)3)6-11(9)4;1-5-9-8(7(2)3)6-11(4)10-9;1-5-8-6-9(7(2)3)11(4)10-8;2*1-4-9-5-8(6-10-9)7(2)3;1-4-8-9-5-6-10(8)7(2)3;1-4-8-5-6-10(9-8)7(2)3;1-4-8-7(6(2)3)5-9-10-8;1-4(2)6-9-8-5(3-7)10-6/h3*1,6-7H,2-4H3;1,6-7H,5H2,2-3H3;1,5,7H,6H2,2-3H3;2*1,5-7H,2-3H3;1,5-6H,2-3H3,(H,9,10);4H,1-2H3.

What are the key properties of 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile?

2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile has a molecular weight of 1250.70 g/mol, XLogP of 13.70, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethynyl-1-methyl-4-propan-2-ylimidazole;3-ethynyl-1-methyl-4-propan-2-ylpyrazole;3-ethynyl-1-methyl-5-propan-2-ylpyrazole;2-ethynyl-1-propan-2-ylimidazole;3-ethynyl-1-propan-2-ylpyrazole;5-ethynyl-4-propan-2-yl-1H-pyrazole;2-ethynyl-4-propan-2-yl-3H-pyrrole;5-ethynyl-3-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3,4-oxadiazole-2-carbonitrile is sourced from PubChem (CID 157242521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).