methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate

C11H8Cl2N2O3 — CID 2738980

IUPACmethyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2cc(Cl)cc(Cl)c2)[nH]1
InChIInChI=1S/C11H8Cl2N2O3/c1-18-11(17)9-5-10(16)15(14-9)8-3-6(12)2-7(13)4-8/h2-5,14H,1H3
InChIKeyFZDMCLRQUWHFHR-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.26
Rot. Bonds2

About methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate

methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 2738980) has the molecular formula C11H8Cl2N2O3 and a molecular weight of 287.10 g/mol. Its IUPAC name is methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID2738980
Molecular FormulaC11H8Cl2N2O3
Molecular Weight287.10 g/mol
Exact Mass285.99
IUPAC Namemethyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2cc(Cl)cc(Cl)c2)[nH]1
InChIInChI=1S/C11H8Cl2N2O3/c1-18-11(17)9-5-10(16)15(14-9)8-3-6(12)2-7(13)4-8/h2-5,14H,1H3
InChIKeyFZDMCLRQUWHFHR-UHFFFAOYSA-N
XLogP2.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.26
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
methyl 2-[1-(3,5-dichlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]acetate
CID 1472419
ethyl 5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 4056539
ethyl 1-(4-chlorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 851392
1-(2-chlorophenyl)-5-hydroxy-1H-Pyrazole-3-carboxylic acid
CID 20265312
methyl 5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 2748711
1-(3,5-dichlorophenyl)-3-methyl-1H-pyrazol-5-ol
CID 90784036
methyl 1-(4-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 1490785
Methyl 1-(2-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 67361449
2-(3-chloro-4-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 67362628
2-(3-chloro-2-fluorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 67363008
Ethyl 1-(3-chloro-2-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 68749806

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 2738980) is methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(-c2cc(Cl)cc(Cl)c2)[nH]1.
What is the InChIKey of methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is FZDMCLRQUWHFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O3/c1-18-11(17)9-5-10(16)15(14-9)8-3-6(12)2-7(13)4-8/h2-5,14H,1H3.
What are the key properties of methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate?
methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 287.10 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2738980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).