3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol

C13H14F2N2O2 — CID 86722100

IUPAC3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol
SMILESCC(C)(O)Cn1cc(-c2c(F)cc(O)cc2F)cn1
InChIInChI=1S/C13H14F2N2O2/c1-13(2,19)7-17-6-8(5-16-17)12-10(14)3-9(18)4-11(12)15/h3-6,18-19H,7H2,1-2H3
InChIKeyCCCQDYBQKZAMHM-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.30
Rot. Bonds3

About 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol

3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol (PubChem CID 86722100) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol
PubChem CID86722100
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol
SMILESCC(C)(O)Cn1cc(-c2c(F)cc(O)cc2F)cn1
InChIInChI=1S/C13H14F2N2O2/c1-13(2,19)7-17-6-8(5-16-17)12-10(14)3-9(18)4-11(12)15/h3-6,18-19H,7H2,1-2H3
InChIKeyCCCQDYBQKZAMHM-UHFFFAOYSA-N
XLogP2.30
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol?
The IUPAC name of 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol (CID 86722100) is 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol?
The canonical SMILES for 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol is CC(C)(O)Cn1cc(-c2c(F)cc(O)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol?
The InChIKey is CCCQDYBQKZAMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-13(2,19)7-17-6-8(5-16-17)12-10(14)3-9(18)4-11(12)15/h3-6,18-19H,7H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol?
3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol has a molecular weight of 268.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 86722100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).