ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate

C13H12Cl2N2O2 — CID 75176283

IUPACethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n(C)n1
InChIInChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-9(14)6-10(15)5-8/h4-7H,3H2,1-2H3
InChIKeyBUKFPOSTEKJGKG-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.57
Rot. Bonds3

About ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate

ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 75176283) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
PubChem CID75176283
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Nameethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n(C)n1
InChIInChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-9(14)6-10(15)5-8/h4-7H,3H2,1-2H3
InChIKeyBUKFPOSTEKJGKG-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 57428257
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methylpyrazole-3-carboxylate
CID 118617465
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176
methyl 5-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62269593
ethyl 5-(6-cyclopropyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118148827

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate (CID 75176283) is ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is BUKFPOSTEKJGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-9(14)6-10(15)5-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 75176283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).