4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole

C46H70ClF7N18 — CID 158500827

About 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole

4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole (PubChem CID 158500827) has the molecular formula C46H70ClF7N18 and a molecular weight of 1043.63 g/mol. Its IUPAC name is 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole
• PubChem CID: 158500827
• Molecular Formula: C46H70ClF7N18
• Molecular Weight: 1043.63 g/mol
• Exact Mass: 1042.56
• IUPAC Name: 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole
• SMILES: CC(C)n1cc(C(F)(F)F)cn1.CC(C)n1cc(Cl)cn1.CC(C)n1cc(F)cn1.CC(C)n1cccn1.CC(C)n1ccnc1.CC(C)n1cncn1.CC(C)n1nccn1.Cn1ccc(C(F)(F)F)n1
• InChI: InChI=1S/C7H9F3N2.C6H9ClN2.C6H9FN2.2C6H10N2.C5H5F3N2.2C5H9N3/c1-5(2)12-4-6(3-11-12)7(8,9)10;2*1-5(2)9-4-6(7)3-8-9;1-6(2)8-4-3-7-5-8;1-6(2)8-5-3-4-7-8;1-10-3-2-4(9-10)5(6,7)8;1-5(2)8-4-6-3-7-8;1-5(2)8-6-3-4-7-8/h3-5H,1-2H3;2*3-5H,1-2H3;2*3-6H,1-2H3;2-3H,1H3;2*3-5H,1-2H3
• InChIKey: HJWHIWPZWVKWLR-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 168.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.63
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole?

The IUPAC name of 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole (CID 158500827) is 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole.

What is the SMILES notation for 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole?

The canonical SMILES for 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole is CC(C)n1cc(C(F)(F)F)cn1.CC(C)n1cc(Cl)cn1.CC(C)n1cc(F)cn1.CC(C)n1cccn1.CC(C)n1ccnc1.CC(C)n1cncn1.CC(C)n1nccn1.Cn1ccc(C(F)(F)F)n1.

What is the InChIKey of 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole?

The InChIKey is HJWHIWPZWVKWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2.C6H9ClN2.C6H9FN2.2C6H10N2.C5H5F3N2.2C5H9N3/c1-5(2)12-4-6(3-11-12)7(8,9)10;2*1-5(2)9-4-6(7)3-8-9;1-6(2)8-4-3-7-5-8;1-6(2)8-5-3-4-7-8;1-10-3-2-4(9-10)5(6,7)8;1-5(2)8-4-6-3-7-8;1-5(2)8-6-3-4-7-8/h3-5H,1-2H3;2*3-5H,1-2H3;2*3-6H,1-2H3;2-3H,1H3;2*3-5H,1-2H3.

What are the key properties of 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole?

4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole has a molecular weight of 1043.63 g/mol, XLogP of 12.29, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-propan-2-ylpyrazole;4-fluoro-1-propan-2-ylpyrazole;1-methyl-3-(trifluoromethyl)pyrazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;1-propan-2-yl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 158500827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).