methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate

C11H9FN2O3 — CID 102180736

IUPACmethyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C11H9FN2O3/c1-17-11(16)9-6-13-14(10(9)15)8-4-2-7(12)3-5-8/h2-6,13H,1H3
InChIKeyPCPJIVJLEXXECE-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.09
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate

methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 102180736) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID102180736
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C11H9FN2O3/c1-17-11(16)9-6-13-14(10(9)15)8-4-2-7(12)3-5-8/h2-6,13H,1H3
InChIKeyPCPJIVJLEXXECE-UHFFFAOYSA-N
XLogP1.09
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-oxo-2-phenyl-2,3-dihydro-1h-pyrazole-4-carboxylate
CID 223722
ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 2325678
methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate
CID 4962312
4-Methoxymethyl-1-phenyl-1H-pyrazol-3-ol
CID 14840399
3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 12485380
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
Propyl 5-hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 117588124
1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-3-oxo-1-phenyl-
CID 10465499
Dimethyl 2-[[2-(4-fluorophenyl)hydrazinyl]methylidene]propanedioate
CID 134996295
Ethyl 1-(4-bromophenyl)-5-hydroxy-1H-pyrazole-4-carboxylate
CID 15453913
ethyl 2-(3-bromophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 57766137
methyl 1-(4-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 1490785

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 102180736) is methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate is COC(=O)c1c[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is PCPJIVJLEXXECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-17-11(16)9-6-13-14(10(9)15)8-4-2-7(12)3-5-8/h2-6,13H,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate?
methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 236.20 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 102180736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).