5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid

C13H12F2N2O3 — CID 136931030

IUPAC5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(F)F)c1
InChIInChI=1S/C13H12F2N2O3/c1-6-3-7(11(18)8(4-6)12(14)15)10-5-9(13(19)20)16-17(10)2/h3-5,12,18H,1-2H3,(H,19,20)
InChIKeyNZMNBWDADIABMG-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.74
Rot. Bonds3

About 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid

5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 136931030) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID136931030
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(F)F)c1
InChIInChI=1S/C13H12F2N2O3/c1-6-3-7(11(18)8(4-6)12(14)15)10-5-9(13(19)20)16-17(10)2/h3-5,12,18H,1-2H3,(H,19,20)
InChIKeyNZMNBWDADIABMG-UHFFFAOYSA-N
XLogP2.74
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid (CID 136931030) is 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(F)F)c1.
What is the InChIKey of 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is NZMNBWDADIABMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-6-3-7(11(18)8(4-6)12(14)15)10-5-9(13(19)20)16-17(10)2/h3-5,12,18H,1-2H3,(H,19,20).
What are the key properties of 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136931030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).