methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate

C12H11ClN2O3 — CID 2739055

IUPACmethyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2c(C)cccc2Cl)C(=O)C1
InChIInChI=1S/C12H11ClN2O3/c1-7-4-3-5-8(13)11(7)15-10(16)6-9(14-15)12(17)18-2/h3-5H,6H2,1-2H3
InChIKeyILIOTVIECSUOMO-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.91
Rot. Bonds2

About methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate

methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate (PubChem CID 2739055) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate
PubChem CID2739055
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Namemethyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2c(C)cccc2Cl)C(=O)C1
InChIInChI=1S/C12H11ClN2O3/c1-7-4-3-5-8(13)11(7)15-10(16)6-9(14-15)12(17)18-2/h3-5H,6H2,1-2H3
InChIKeyILIOTVIECSUOMO-UHFFFAOYSA-N
XLogP1.91
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate (CID 2739055) is methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(c2c(C)cccc2Cl)C(=O)C1.
What is the InChIKey of methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate?
The InChIKey is ILIOTVIECSUOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7-4-3-5-8(13)11(7)15-10(16)6-9(14-15)12(17)18-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate?
methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate has a molecular weight of 266.68 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-6-methylphenyl)-5-oxo-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2739055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).