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 Donors | |
|---|
| 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 |
Analyze 1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-4-propan-2-yltriazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).