1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole

C₂₅H₄₅N₁₁ — CID 157074439

About 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole

1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole (PubChem CID 157074439) has the molecular formula C₂₅H₄₅N₁₁ and a molecular weight of 499.71 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole.

Molecular Properties

• Compound Name: 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole
• PubChem CID: 157074439
• Molecular Formula: C₂₅H₄₅N₁₁
• Molecular Weight: 499.71 g/mol
• Exact Mass: 499.39
• IUPAC Name: 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole
• SMILES: CC(C)c1ccn(C)n1.CC(C)c1cn(C)nn1.CC(C)c1cnn(C)c1.CC(C)c1nnn(C)n1
• InChI: InChI=1S/2C7H12N2.C6H11N3.C5H10N4/c1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-5-9(3)8-7;1-5(2)6-4-9(3)8-7-6;1-4(2)5-6-8-9(3)7-5/h2*4-6H,1-3H3;4-5H,1-3H3;4H,1-3H3
• InChIKey: ACUQLHYJZSKQKC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 109.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole?

The IUPAC name of 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole (CID 157074439) is 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole.

What is the SMILES notation for 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole?

The canonical SMILES for 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole is CC(C)c1ccn(C)n1.CC(C)c1cn(C)nn1.CC(C)c1cnn(C)c1.CC(C)c1nnn(C)n1.

What is the InChIKey of 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole?

The InChIKey is ACUQLHYJZSKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12N2.C6H11N3.C5H10N4/c1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-5-9(3)8-7;1-5(2)6-4-9(3)8-7-6;1-4(2)5-6-8-9(3)7-5/h2*4-6H,1-3H3;4-5H,1-3H3;4H,1-3H3.

What are the key properties of 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole?

1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole has a molecular weight of 499.71 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole is sourced from PubChem (CID 157074439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157074439 — identifiers, structure, computed properties (public domain)

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