4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol

C12H12F2N2O — CID 136970235

IUPAC4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol
SMILESCc1cc(-c2cc(C(F)F)n(C)n2)ccc1O
InChIInChI=1S/C12H12F2N2O/c1-7-5-8(3-4-11(7)17)9-6-10(12(13)14)16(2)15-9/h3-6,12,17H,1-2H3
InChIKeyBIIGHFHBTZDFBJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP3.04
Rot. Bonds2

About 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol

4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol (PubChem CID 136970235) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol
PubChem CID136970235
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol
SMILESCc1cc(-c2cc(C(F)F)n(C)n2)ccc1O
InChIInChI=1S/C12H12F2N2O/c1-7-5-8(3-4-11(7)17)9-6-10(12(13)14)16(2)15-9/h3-6,12,17H,1-2H3
InChIKeyBIIGHFHBTZDFBJ-UHFFFAOYSA-N
XLogP3.04
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol?
The IUPAC name of 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol (CID 136970235) is 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol?
The canonical SMILES for 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol is Cc1cc(-c2cc(C(F)F)n(C)n2)ccc1O.
What is the InChIKey of 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol?
The InChIKey is BIIGHFHBTZDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-7-5-8(3-4-11(7)17)9-6-10(12(13)14)16(2)15-9/h3-6,12,17H,1-2H3.
What are the key properties of 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol?
4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol has a molecular weight of 238.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol is sourced from PubChem (CID 136970235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).