5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid

C11H6F4N2O2 — CID 107645273

IUPAC5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H6F4N2O2/c1-4-2-7(11(18)19)16-17(4)10-8(14)5(12)3-6(13)9(10)15/h2-3H,1H3,(H,18,19)
InChIKeyUECMRGGJQHBTMF-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.44
Rot. Bonds2

About 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid

5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 107645273) has the molecular formula C11H6F4N2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
PubChem CID107645273
Molecular FormulaC11H6F4N2O2
Molecular Weight274.17 g/mol
Exact Mass274.04
IUPAC Name5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H6F4N2O2/c1-4-2-7(11(18)19)16-17(4)10-8(14)5(12)3-6(13)9(10)15/h2-3H,1H3,(H,18,19)
InChIKeyUECMRGGJQHBTMF-UHFFFAOYSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
1-(2,3,5,6-tetrafluorophenyl)imidazole-4-carboxylic acid
CID 107645974
5-propyl-1-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107645779
5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 79204309
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
CID 105421473
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid
CID 134397701
5-methyl-1-(5-methyl-1H-pyrazol-3-yl)pyrazole-3-carboxylic acid
CID 102514136

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid (CID 107645273) is 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is UECMRGGJQHBTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N2O2/c1-4-2-7(11(18)19)16-17(4)10-8(14)5(12)3-6(13)9(10)15/h2-3H,1H3,(H,18,19).
What are the key properties of 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid?
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 274.17 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107645273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).