tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole

C68H97Cl3N8 — CID 157187683

About tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole

tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole (PubChem CID 157187683) has the molecular formula C68H97Cl3N8 and a molecular weight of 1132.94 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole.

Molecular Properties

• Compound Name: tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole
• PubChem CID: 157187683
• Molecular Formula: C68H97Cl3N8
• Molecular Weight: 1132.94 g/mol
• Exact Mass: 1130.69
• IUPAC Name: tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole
• SMILES: CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)n(C)n1.Cc1cc(C(C)(C)C)nn1C.Cc1ccc(-n2ccc(C(C)(C)C)n2)cc1Cl.Cc1ccc(-n2nc(C(C)(C)C)cc2C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl
• InChI: InChI=1S/C15H19ClN2.C14H17ClN2.C11H15Cl.C10H14.2C9H16N2/c1-10-6-7-12(9-13(10)16)18-11(2)8-14(17-18)15(3,4)5;1-10-5-6-11(9-12(10)15)17-8-7-13(16-17)14(2,3)4;1-8-5-6-9(7-10(8)12)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-6-8(9(2,3)4)10-11(7)5;1-7-6-8(9(2,3)4)11(5)10-7/h6-9H,1-5H3;5-9H,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*6H,1-5H3
• InChIKey: APHRYSFLZJCAID-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.94
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole?

The IUPAC name of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole (CID 157187683) is tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole.

What is the SMILES notation for tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole?

The canonical SMILES for tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole is CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)n(C)n1.Cc1cc(C(C)(C)C)nn1C.Cc1ccc(-n2ccc(C(C)(C)C)n2)cc1Cl.Cc1ccc(-n2nc(C(C)(C)C)cc2C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.

What is the InChIKey of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole?

The InChIKey is APHRYSFLZJCAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2.C14H17ClN2.C11H15Cl.C10H14.2C9H16N2/c1-10-6-7-12(9-13(10)16)18-11(2)8-14(17-18)15(3,4)5;1-10-5-6-11(9-12(10)15)17-8-7-13(16-17)14(2,3)4;1-8-5-6-9(7-10(8)12)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-6-8(9(2,3)4)10-11(7)5;1-7-6-8(9(2,3)4)11(5)10-7/h6-9H,1-5H3;5-9H,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*6H,1-5H3.

What are the key properties of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole?

tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole has a molecular weight of 1132.94 g/mol, XLogP of 19.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;3-tert-butyl-1-(3-chloro-4-methylphenyl)-5-methylpyrazole;3-tert-butyl-1-(3-chloro-4-methylphenyl)pyrazole;3-tert-butyl-1,5-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole is sourced from PubChem (CID 157187683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).