ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate

C12H10ClFN2O3 — CID 68749806

IUPACethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C12H10ClFN2O3/c1-2-19-12(18)8-6-10(17)16(15-8)9-5-3-4-7(13)11(9)14/h3-6,15H,2H2,1H3
InChIKeyZIHVVNULTJVZOL-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.13
Rot. Bonds3

About ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 68749806) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID68749806
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Nameethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2cccc(Cl)c2F)[nH]1
InChIInChI=1S/C12H10ClFN2O3/c1-2-19-12(18)8-6-10(17)16(15-8)9-5-3-4-7(13)11(9)14/h3-6,15H,2H2,1H3
InChIKeyZIHVVNULTJVZOL-UHFFFAOYSA-N
XLogP2.13
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609321
ethyl 5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 4056539
ethyl 1-(4-chloro-2-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 851391
ethyl 1-(4-chlorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 851392
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
methyl 5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 2748711
Ethyl 3-hydroxy-1-phenyl-1H-pyrazole-5-carboxylate
CID 555789
Methyl 4-(3-chloro-4-fluoroanilino)-4-oxo-2-butenoate
CID 851926
methyl 1-(4-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 1490785
Ethyl 1-(4-fluorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 46257789
1-(3-Chloro-4-fluorophenyl)-3-methylpyrazol-5-ol
CID 21231285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 68749806) is ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2cccc(Cl)c2F)[nH]1.
What is the InChIKey of ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is ZIHVVNULTJVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-2-19-12(18)8-6-10(17)16(15-8)9-5-3-4-7(13)11(9)14/h3-6,15H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 284.67 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 68749806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).