5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid

C13H12F2N2O3 — CID 136931029

IUPAC5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C)cc(C(F)F)c1O
InChIInChI=1S/C13H12F2N2O3/c1-6-3-7(4-8(11(6)18)12(14)15)10-5-9(13(19)20)16-17(10)2/h3-5,12,18H,1-2H3,(H,19,20)
InChIKeyVFIYJZBFZVJZAZ-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.74
Rot. Bonds3

About 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid

5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 136931029) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID136931029
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C)cc(C(F)F)c1O
InChIInChI=1S/C13H12F2N2O3/c1-6-3-7(4-8(11(6)18)12(14)15)10-5-9(13(19)20)16-17(10)2/h3-5,12,18H,1-2H3,(H,19,20)
InChIKeyVFIYJZBFZVJZAZ-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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Related Compounds

5-[3-(difluoromethyl)-4-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117419287
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136968336
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117487200
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(3-hydroxy-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414983
5-(3-fluoro-4-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419463
5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136963462
5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493585
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid (CID 136931029) is 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)nn2C)cc(C(F)F)c1O.
What is the InChIKey of 5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VFIYJZBFZVJZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-6-3-7(4-8(11(6)18)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)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-(difluoromethyl)-4-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)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136931029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).