3,4-ditert-butyl-1-methylpyrazole

C12H22N2 — CID 15349959

IUPAC3,4-ditert-butyl-1-methylpyrazole
SMILESCn1cc(C(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/C12H22N2/c1-11(2,3)9-8-14(7)13-10(9)12(4,5)6/h8H,1-7H3
InChIKeyTZAOGRUKYGKBIC-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.02
Rot. Bonds

About 3,4-ditert-butyl-1-methylpyrazole

3,4-ditert-butyl-1-methylpyrazole (PubChem CID 15349959) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methylpyrazole.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methylpyrazole
PubChem CID15349959
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3,4-ditert-butyl-1-methylpyrazole
SMILESCn1cc(C(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/C12H22N2/c1-11(2,3)9-8-14(7)13-10(9)12(4,5)6/h8H,1-7H3
InChIKeyTZAOGRUKYGKBIC-UHFFFAOYSA-N
XLogP3.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-methylpyrazole?
The IUPAC name of 3,4-ditert-butyl-1-methylpyrazole (CID 15349959) is 3,4-ditert-butyl-1-methylpyrazole.
What is the SMILES notation for 3,4-ditert-butyl-1-methylpyrazole?
The canonical SMILES for 3,4-ditert-butyl-1-methylpyrazole is Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.
What is the InChIKey of 3,4-ditert-butyl-1-methylpyrazole?
The InChIKey is TZAOGRUKYGKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(2,3)9-8-14(7)13-10(9)12(4,5)6/h8H,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methylpyrazole?
3,4-ditert-butyl-1-methylpyrazole has a molecular weight of 194.32 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methylpyrazole is sourced from PubChem (CID 15349959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).