2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol

C20H30N2O2 — CID 135985047

IUPAC2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol
SMILESCc1c(-c2ccn(CCO)n2)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C20H30N2O2/c1-13-14(16-8-9-22(21-16)10-11-23)12-15(19(2,3)4)18(24)17(13)20(5,6)7/h8-9,12,23-24H,10-11H2,1-7H3
InChIKeyAYSRLMASSMUVMB-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.15
Rot. Bonds3

About 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol

2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol (PubChem CID 135985047) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol
PubChem CID135985047
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol
SMILESCc1c(-c2ccn(CCO)n2)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C20H30N2O2/c1-13-14(16-8-9-22(21-16)10-11-23)12-15(19(2,3)4)18(24)17(13)20(5,6)7/h8-9,12,23-24H,10-11H2,1-7H3
InChIKeyAYSRLMASSMUVMB-UHFFFAOYSA-N
XLogP4.15
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol?
The IUPAC name of 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol (CID 135985047) is 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol is Cc1c(-c2ccn(CCO)n2)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol?
The InChIKey is AYSRLMASSMUVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-13-14(16-8-9-22(21-16)10-11-23)12-15(19(2,3)4)18(24)17(13)20(5,6)7/h8-9,12,23-24H,10-11H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol?
2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol has a molecular weight of 330.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol is sourced from PubChem (CID 135985047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).