4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole

C38H60F6N8 — CID 158495741

IUPAC4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)c(C(F)(F)F)[nH]1.Cn1ncc(C(C)(C)C)c1C(F)(F)F.Cn1ncc(C(C)(C)C)c1C1CC1
InChIInChI=1S/C11H18N2.2C9H13F3N2.C9H16N2/c1-11(2,3)9-7-12-13(4)10(9)8-5-6-8;1-8(2,3)6-5-13-14(4)7(6)9(10,11)12;1-5-13-6(8(2,3)4)7(14-5)9(10,11)12;1-7-8(9(2,3)4)6-10-11(7)5/h7-8H,5-6H2,1-4H3;5H,1-4H3;1-4H3,(H,13,14);6H,1-5H3
InChIKeyHJGMBRANYOXKMQ-UHFFFAOYSA-N
MW742.94 g/mol
LogP10.39
Rot. Bonds1

About 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole

4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 158495741) has the molecular formula C38H60F6N8 and a molecular weight of 742.94 g/mol. Its IUPAC name is 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID158495741
Molecular FormulaC38H60F6N8
Molecular Weight742.94 g/mol
Exact Mass742.48
IUPAC Name4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)c(C(F)(F)F)[nH]1.Cn1ncc(C(C)(C)C)c1C(F)(F)F.Cn1ncc(C(C)(C)C)c1C1CC1
InChIInChI=1S/C11H18N2.2C9H13F3N2.C9H16N2/c1-11(2,3)9-7-12-13(4)10(9)8-5-6-8;1-8(2,3)6-5-13-14(4)7(6)9(10,11)12;1-5-13-6(8(2,3)4)7(14-5)9(10,11)12;1-7-8(9(2,3)4)6-10-11(7)5/h7-8H,5-6H2,1-4H3;5H,1-4H3;1-4H3,(H,13,14);6H,1-5H3
InChIKeyHJGMBRANYOXKMQ-UHFFFAOYSA-N
XLogP10.39
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole (CID 158495741) is 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole is Cc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)c(C(F)(F)F)[nH]1.Cn1ncc(C(C)(C)C)c1C(F)(F)F.Cn1ncc(C(C)(C)C)c1C1CC1.
What is the InChIKey of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is HJGMBRANYOXKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2.2C9H13F3N2.C9H16N2/c1-11(2,3)9-7-12-13(4)10(9)8-5-6-8;1-8(2,3)6-5-13-14(4)7(6)9(10,11)12;1-5-13-6(8(2,3)4)7(14-5)9(10,11)12;1-7-8(9(2,3)4)6-10-11(7)5/h7-8H,5-6H2,1-4H3;5H,1-4H3;1-4H3,(H,13,14);6H,1-5H3.
What are the key properties of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole?
4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 742.94 g/mol, XLogP of 10.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole;4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 158495741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).