1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid

C14H14F2N2O2 — CID 43324405

IUPAC1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-8(13(19)20)12(17-18)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3,(H,19,20)
InChIKeyMETWLLAMVPGOAT-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.28
Rot. Bonds2

About 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid

1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 43324405) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
PubChem CID43324405
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-8(13(19)20)12(17-18)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3,(H,19,20)
InChIKeyMETWLLAMVPGOAT-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
CID 39095963
1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
CID 43141357
2-[3-(2,6-difluorophenyl)-4-methylpyrazol-1-yl]-2-methylpropanoyl chloride
CID 142566404
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 39095972
1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 10040200
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 114059314
4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
CID 22032496
3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 67086588

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid (CID 43324405) is 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is METWLLAMVPGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-14(2,3)18-7-8(13(19)20)12(17-18)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3,(H,19,20).
What are the key properties of 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid?
1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 280.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43324405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).