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

C13H14F2N2O — CID 137277851

IUPAC4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol
SMILESCc1cc(-c2nn(C)c(C)c2C(F)F)ccc1O
InChIInChI=1S/C13H14F2N2O/c1-7-6-9(4-5-10(7)18)12-11(13(14)15)8(2)17(3)16-12/h4-6,13,18H,1-3H3
InChIKeyXSWQAJUVFZMTCZ-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.35
Rot. Bonds2

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

4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol (PubChem CID 137277851) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol
PubChem CID137277851
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol
SMILESCc1cc(-c2nn(C)c(C)c2C(F)F)ccc1O
InChIInChI=1S/C13H14F2N2O/c1-7-6-9(4-5-10(7)18)12-11(13(14)15)8(2)17(3)16-12/h4-6,13,18H,1-3H3
InChIKeyXSWQAJUVFZMTCZ-UHFFFAOYSA-N
XLogP3.35
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol?
The IUPAC name of 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol (CID 137277851) is 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol?
The canonical SMILES for 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol is Cc1cc(-c2nn(C)c(C)c2C(F)F)ccc1O.
What is the InChIKey of 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol?
The InChIKey is XSWQAJUVFZMTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-7-6-9(4-5-10(7)18)12-11(13(14)15)8(2)17(3)16-12/h4-6,13,18H,1-3H3.
What are the key properties of 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol?
4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol has a molecular weight of 252.26 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol is sourced from PubChem (CID 137277851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).