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

C12H11ClN2O3 — CID 98136874

IUPACethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=NN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-14-15(11(10)16)9-5-3-8(13)4-6-9/h3-7,10H,2H2,1H3/t10-/m0/s1
InChIKeyNHSLYOLDCXXCNY-JTQLQIEISA-N
MW266.68 g/mol
LogP1.85
Rot. Bonds3

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

ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate (PubChem CID 98136874) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
PubChem CID98136874
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=NN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-14-15(11(10)16)9-5-3-8(13)4-6-9/h3-7,10H,2H2,1H3/t10-/m0/s1
InChIKeyNHSLYOLDCXXCNY-JTQLQIEISA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate?
The IUPAC name of ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate (CID 98136874) is ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate is CCOC(=O)[C@H]1C=NN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate?
The InChIKey is NHSLYOLDCXXCNY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-18-12(17)10-7-14-15(11(10)16)9-5-3-8(13)4-6-9/h3-7,10H,2H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate?
ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-(4-chlorophenyl)-5-oxo-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 98136874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).