5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid

C14H15FN2O3 — CID 117123667

IUPAC5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH]n(-c2ccccc2F)c(=O)c1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-14(2,3)11-10(13(19)20)12(18)17(16-11)9-7-5-4-6-8(9)15/h4-7,16H,1-3H3,(H,19,20)
InChIKeyYOHQSQFJJFWBPO-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.30
Rot. Bonds2

About 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid

5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 117123667) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID117123667
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1[nH]n(-c2ccccc2F)c(=O)c1C(=O)O
InChIInChI=1S/C14H15FN2O3/c1-14(2,3)11-10(13(19)20)12(18)17(16-11)9-7-5-4-6-8(9)15/h4-7,16H,1-3H3,(H,19,20)
InChIKeyYOHQSQFJJFWBPO-UHFFFAOYSA-N
XLogP2.30
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 612407
Antipyric acid
CID 246564
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
Cambridge id 6972374
CID 766763
methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate
CID 4962312
3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 12485380
1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 21520729
2-Pyrazolin-5-one, 4-diethylaminohydroxymethyl-3-methyl-1-phenyl-
CID 205107
Propyl 5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 117588124
2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid
CID 155522278
3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid
CID 155539527
1-(4-Fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 21081529

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid (CID 117123667) is 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid is CC(C)(C)c1[nH]n(-c2ccccc2F)c(=O)c1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is YOHQSQFJJFWBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-14(2,3)11-10(13(19)20)12(18)17(16-11)9-7-5-4-6-8(9)15/h4-7,16H,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 117123667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).