2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol

C18H22N4O — CID 11141436

IUPAC2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol
SMILESCc1cc(C(n2cccn2)n2cccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H22N4O/c1-13-11-14(16(23)15(12-13)18(2,3)4)17(21-9-5-7-19-21)22-10-6-8-20-22/h5-12,17,23H,1-4H3
InChIKeyUUFGMCYYLQKYPM-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.49
Rot. Bonds3

About 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol

2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol (PubChem CID 11141436) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol
PubChem CID11141436
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol
SMILESCc1cc(C(n2cccn2)n2cccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H22N4O/c1-13-11-14(16(23)15(12-13)18(2,3)4)17(21-9-5-7-19-21)22-10-6-8-20-22/h5-12,17,23H,1-4H3
InChIKeyUUFGMCYYLQKYPM-UHFFFAOYSA-N
XLogP3.49
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol (CID 11141436) is 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol is Cc1cc(C(n2cccn2)n2cccn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol?
The InChIKey is UUFGMCYYLQKYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-11-14(16(23)15(12-13)18(2,3)4)17(21-9-5-7-19-21)22-10-6-8-20-22/h5-12,17,23H,1-4H3.
What are the key properties of 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol?
2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol has a molecular weight of 310.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[di(pyrazol-1-yl)methyl]-4-methylphenol is sourced from PubChem (CID 11141436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).