2,6-ditert-butyl-4-pyrazol-1-ylphenol

C85H120N10O5 — CID 139145748

IUPAC2,6-ditert-butyl-4-pyrazol-1-ylphenol
SMILESCC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/5C17H24N2O/c5*1-16(2,3)13-10-12(19-9-7-8-18-19)11-14(15(13)20)17(4,5)6/h5*7-11,20H,1-6H3
InChIKeyHJTVAGRRNXTQRU-UHFFFAOYSA-N
MW1361.96 g/mol
LogP20.86
Rot. Bonds5

About 2,6-ditert-butyl-4-pyrazol-1-ylphenol

2,6-ditert-butyl-4-pyrazol-1-ylphenol (PubChem CID 139145748) has the molecular formula C85H120N10O5 and a molecular weight of 1361.96 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-pyrazol-1-ylphenol
PubChem CID139145748
Molecular FormulaC85H120N10O5
Molecular Weight1361.96 g/mol
Exact Mass1360.94
IUPAC Name2,6-ditert-butyl-4-pyrazol-1-ylphenol
SMILESCC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/5C17H24N2O/c5*1-16(2,3)13-10-12(19-9-7-8-18-19)11-14(15(13)20)17(4,5)6/h5*7-11,20H,1-6H3
InChIKeyHJTVAGRRNXTQRU-UHFFFAOYSA-N
XLogP20.86
TPSA190.25 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.96
LogP ≤ 520.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-pyrazol-1-ylphenol?
The IUPAC name of 2,6-ditert-butyl-4-pyrazol-1-ylphenol (CID 139145748) is 2,6-ditert-butyl-4-pyrazol-1-ylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-pyrazol-1-ylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-pyrazol-1-ylphenol is CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(-n2cccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-pyrazol-1-ylphenol?
The InChIKey is HJTVAGRRNXTQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H24N2O/c5*1-16(2,3)13-10-12(19-9-7-8-18-19)11-14(15(13)20)17(4,5)6/h5*7-11,20H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-pyrazol-1-ylphenol?
2,6-ditert-butyl-4-pyrazol-1-ylphenol has a molecular weight of 1361.96 g/mol, XLogP of 20.86, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-pyrazol-1-ylphenol is sourced from PubChem (CID 139145748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).