2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol

C20H28N2O — CID 135515412

IUPAC2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol
SMILESCc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1
InChIInChI=1S/C20H28N2O/c1-13-10-15(22-21-13)9-8-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h8-12,23H,1-7H3,(H,21,22)/b9-8+
InChIKeyWSURYVQLWPAKRH-CMDGGOBGSA-N
MW312.46 g/mol
LogP5.19
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol

2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol (PubChem CID 135515412) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol
PubChem CID135515412
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol
SMILESCc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1
InChIInChI=1S/C20H28N2O/c1-13-10-15(22-21-13)9-8-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h8-12,23H,1-7H3,(H,21,22)/b9-8+
InChIKeyWSURYVQLWPAKRH-CMDGGOBGSA-N
XLogP5.19
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol (CID 135515412) is 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol is Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol?
The InChIKey is WSURYVQLWPAKRH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H28N2O/c1-13-10-15(22-21-13)9-8-14-11-16(19(2,3)4)18(23)17(12-14)20(5,6)7/h8-12,23H,1-7H3,(H,21,22)/b9-8+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol?
2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol has a molecular weight of 312.46 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-2-(5-methyl-1H-pyrazol-3-yl)ethenyl]phenol is sourced from PubChem (CID 135515412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).