1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine

C24H41N3 — CID 161393633

IUPAC1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine
SMILESCC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H21N.C11H20N2/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6/h7-9H,1-6H3;7-8H,1-6H3
InChIKeyVTHUTTCFWBRAJB-UHFFFAOYSA-N
MW371.61 g/mol
LogP6.61
Rot. Bonds

About 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine

1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine (PubChem CID 161393633) has the molecular formula C24H41N3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine.

Molecular Properties

Compound Name1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine
PubChem CID161393633
Molecular FormulaC24H41N3
Molecular Weight371.61 g/mol
Exact Mass371.33
IUPAC Name1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine
SMILESCC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H21N.C11H20N2/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6/h7-9H,1-6H3;7-8H,1-6H3
InChIKeyVTHUTTCFWBRAJB-UHFFFAOYSA-N
XLogP6.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine?
The IUPAC name of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine (CID 161393633) is 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine.
What is the SMILES notation for 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine?
The canonical SMILES for 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine is CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine?
The InChIKey is VTHUTTCFWBRAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C11H20N2/c1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6/h7-9H,1-6H3;7-8H,1-6H3.
What are the key properties of 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine?
1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine has a molecular weight of 371.61 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpyrazole;2,4-ditert-butylpyridine is sourced from PubChem (CID 161393633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).