ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate

C12H11ClN2O3 — CID 3329931

IUPACethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-11(16)15(14-10)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3
InChIKeySZQLUXCXCLAPLL-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.00
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate

ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate (PubChem CID 3329931) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate
PubChem CID3329931
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-11(16)15(14-10)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3
InChIKeySZQLUXCXCLAPLL-UHFFFAOYSA-N
XLogP2.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Related Compounds

3H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-
CID 83055
1-Phenyl-3-carbethoxy-5-pyrazolone
CID 66636
3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one
CID 66656
Ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 964664
Ethyl 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxylate
CID 3777338
5-(Methoxymethyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 609215
1-(4-Chlorophenyl)-3-propyl-4,5-dihydro-1H-pyrazol-5-one
CID 14231215
2-(1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 43150037
methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate
CID 2739055
ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate
CID 10706457
Methyl 2-(3-(4-chloroanilino)-1-methyl-3-oxopropylidene)hydrazinecarboxylate
CID 6111169
Ethyl 1-(4-chlorophenyl)-6-oxo-4-(trifluoromethyl)pyridazine-3-carboxylate
CID 1474610

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate (CID 3329931) is ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=O)C1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate?
The InChIKey is SZQLUXCXCLAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-11(16)15(14-10)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3329931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).