1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid

C13H13FN2O2 — CID 82376265

IUPAC1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(-c2ccccc2F)n1
InChIInChI=1S/C13H13FN2O2/c1-8(2)10-7-12(13(17)18)16(15-10)11-6-4-3-5-9(11)14/h3-8H,1-2H3,(H,17,18)
InChIKeyPMZLXLNJFQDANR-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.83
Rot. Bonds3

About 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid

1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 82376265) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID82376265
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(-c2ccccc2F)n1
InChIInChI=1S/C13H13FN2O2/c1-8(2)10-7-12(13(17)18)16(15-10)11-6-4-3-5-9(11)14/h3-8H,1-2H3,(H,17,18)
InChIKeyPMZLXLNJFQDANR-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 60725596
3-cyano-1-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 82390743
5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 71044411
1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carboxylic acid
CID 812149
2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408165
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727351
1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 161495954
5-amino-3-ethyl-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 91231371
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727847
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid
CID 82133196
1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119416977

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid (CID 82376265) is 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid is CC(C)c1cc(C(=O)O)n(-c2ccccc2F)n1.
What is the InChIKey of 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is PMZLXLNJFQDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8(2)10-7-12(13(17)18)16(15-10)11-6-4-3-5-9(11)14/h3-8H,1-2H3,(H,17,18).
What are the key properties of 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82376265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).