4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole

C29H50N6 — CID 159383391

IUPAC4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole
SMILESCc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)c(C)[nH]1.Cn1ncc(C(C)(C)C)c1C1CC1
InChIInChI=1S/C11H18N2.2C9H16N2/c1-11(2,3)9-7-12-13(4)10(9)8-5-6-8;1-7-8(9(2,3)4)6-10-11(7)5;1-6-8(9(3,4)5)11-7(2)10-6/h7-8H,5-6H2,1-4H3;6H,1-5H3;1-5H3,(H,10,11)
InChIKeyLLEPTAHEJMJHAH-UHFFFAOYSA-N
MW482.76 g/mol
LogP6.95
Rot. Bonds1

About 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole

4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole (PubChem CID 159383391) has the molecular formula C29H50N6 and a molecular weight of 482.76 g/mol. Its IUPAC name is 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole
PubChem CID159383391
Molecular FormulaC29H50N6
Molecular Weight482.76 g/mol
Exact Mass482.41
IUPAC Name4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole
SMILESCc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)c(C)[nH]1.Cn1ncc(C(C)(C)C)c1C1CC1
InChIInChI=1S/C11H18N2.2C9H16N2/c1-11(2,3)9-7-12-13(4)10(9)8-5-6-8;1-7-8(9(2,3)4)6-10-11(7)5;1-6-8(9(3,4)5)11-7(2)10-6/h7-8H,5-6H2,1-4H3;6H,1-5H3;1-5H3,(H,10,11)
InChIKeyLLEPTAHEJMJHAH-UHFFFAOYSA-N
XLogP6.95
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole?
The IUPAC name of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole (CID 159383391) is 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole.
What is the SMILES notation for 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole?
The canonical SMILES for 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole is Cc1c(C(C)(C)C)cnn1C.Cc1nc(C(C)(C)C)c(C)[nH]1.Cn1ncc(C(C)(C)C)c1C1CC1.
What is the InChIKey of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole?
The InChIKey is LLEPTAHEJMJHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2.2C9H16N2/c1-11(2,3)9-7-12-13(4)10(9)8-5-6-8;1-7-8(9(2,3)4)6-10-11(7)5;1-6-8(9(3,4)5)11-7(2)10-6/h7-8H,5-6H2,1-4H3;6H,1-5H3;1-5H3,(H,10,11).
What are the key properties of 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole?
4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole has a molecular weight of 482.76 g/mol, XLogP of 6.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-cyclopropyl-1-methylpyrazole;4-tert-butyl-2,5-dimethyl-1H-imidazole;4-tert-butyl-1,5-dimethylpyrazole is sourced from PubChem (CID 159383391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).