4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole

C42H67N9O2 — CID 157278326

IUPAC4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
SMILESCC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1cc(C(C)(C)C)n(C)n1.Cc1nn(C)cc1C(C)(C)C
InChIInChI=1S/C11H14N2.2C9H16N2.C7H11NO.C6H10N2O/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-7-8(9(2,3)4)6-11(5)10-7;1-7-6-8(9(2,3)4)11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5/h4-8H,1-3H3;2*6H,1-5H3;4-5H,1-3H3;4H,1-3H3
InChIKeyAZJDZEAEHFENMJ-UHFFFAOYSA-N
MW730.06 g/mol
LogP10.09
Rot. Bonds1

About 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole

4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole (PubChem CID 157278326) has the molecular formula C42H67N9O2 and a molecular weight of 730.06 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole.

Molecular Properties

Compound Name4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
PubChem CID157278326
Molecular FormulaC42H67N9O2
Molecular Weight730.06 g/mol
Exact Mass729.54
IUPAC Name4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
SMILESCC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1cc(C(C)(C)C)n(C)n1.Cc1nn(C)cc1C(C)(C)C
InChIInChI=1S/C11H14N2.2C9H16N2.C7H11NO.C6H10N2O/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-7-8(9(2,3)4)6-11(5)10-7;1-7-6-8(9(2,3)4)11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5/h4-8H,1-3H3;2*6H,1-5H3;4-5H,1-3H3;4H,1-3H3
InChIKeyAZJDZEAEHFENMJ-UHFFFAOYSA-N
XLogP10.09
TPSA118.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.06
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole with MolForge

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Launch Full Analysis

Related Compounds

4-Tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole
CID 159564489
4-Tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
CID 159659248

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
The IUPAC name of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole (CID 157278326) is 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole.
What is the SMILES notation for 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
The canonical SMILES for 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole is CC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1cc(C(C)(C)C)n(C)n1.Cc1nn(C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
The InChIKey is AZJDZEAEHFENMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.2C9H16N2.C7H11NO.C6H10N2O/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-7-8(9(2,3)4)6-11(5)10-7;1-7-6-8(9(2,3)4)11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5/h4-8H,1-3H3;2*6H,1-5H3;4-5H,1-3H3;4H,1-3H3.
What are the key properties of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole has a molecular weight of 730.06 g/mol, XLogP of 10.09, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole is sourced from PubChem (CID 157278326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).