2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol

C13H14F2N2O — CID 2806216

IUPAC2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol
SMILESCC(C)(C)n1ccc(-c2cc(F)cc(F)c2O)n1
InChIInChI=1S/C13H14F2N2O/c1-13(2,3)17-5-4-11(16-17)9-6-8(14)7-10(15)12(9)18/h4-7,18H,1-3H3
InChIKeyISMIAQQJBMAUKW-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.29
Rot. Bonds1

About 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol

2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol (PubChem CID 2806216) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol.

Molecular Properties

Compound Name2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol
PubChem CID2806216
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol
SMILESCC(C)(C)n1ccc(-c2cc(F)cc(F)c2O)n1
InChIInChI=1S/C13H14F2N2O/c1-13(2,3)17-5-4-11(16-17)9-6-8(14)7-10(15)12(9)18/h4-7,18H,1-3H3
InChIKeyISMIAQQJBMAUKW-UHFFFAOYSA-N
XLogP3.29
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol?
The IUPAC name of 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol (CID 2806216) is 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol.
What is the SMILES notation for 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol?
The canonical SMILES for 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol is CC(C)(C)n1ccc(-c2cc(F)cc(F)c2O)n1.
What is the InChIKey of 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol?
The InChIKey is ISMIAQQJBMAUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-13(2,3)17-5-4-11(16-17)9-6-8(14)7-10(15)12(9)18/h4-7,18H,1-3H3.
What are the key properties of 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol?
2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol has a molecular weight of 252.26 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpyrazol-3-yl)-4,6-difluorophenol is sourced from PubChem (CID 2806216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).