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

C10H6ClFN2O3 — CID 67362628

IUPAC2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C10H6ClFN2O3/c11-6-3-5(1-2-7(6)12)14-9(15)4-8(13-14)10(16)17/h1-4,13H,(H,16,17)
InChIKeyHUWOHFKWEVQDNH-UHFFFAOYSA-N
MW256.62 g/mol
LogP1.66
Rot. Bonds2

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

2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 67362628) has the molecular formula C10H6ClFN2O3 and a molecular weight of 256.62 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID67362628
Molecular FormulaC10H6ClFN2O3
Molecular Weight256.62 g/mol
Exact Mass256.01
IUPAC Name2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C10H6ClFN2O3/c11-6-3-5(1-2-7(6)12)14-9(15)4-8(13-14)10(16)17/h1-4,13H,(H,16,17)
InChIKeyHUWOHFKWEVQDNH-UHFFFAOYSA-N
XLogP1.66
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.62
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609321
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
1-(2-chlorophenyl)-5-hydroxy-1H-Pyrazole-3-carboxylic acid
CID 20265312
1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 21520729
N-(3-Chlorophenyl)maleamic acid
CID 1551107
3'-Chloromaleanilic acid
CID 686486
2-(2-chloro-5-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 168290187
methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 2738980
2-(3-chlorophenyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
CID 18756420
(2Z)-3-[(3-Chloro-4-fluorophenyl)carbamoyl]prop-2-enoic acid
CID 40490923
Pyridazine-3,6(1H,2H)-dione, 1-(3-chlorophenyl)-
CID 613650
2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid
CID 53298867

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 67362628) is 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(-c2ccc(F)c(Cl)c2)[nH]1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is HUWOHFKWEVQDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O3/c11-6-3-5(1-2-7(6)12)14-9(15)4-8(13-14)10(16)17/h1-4,13H,(H,16,17).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 256.62 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 67362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).