ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate

C13H12Cl2N2O2 — CID 67452186

IUPACethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(C)n1
InChIInChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3
InChIKeyUHCFRDWSYPZJBR-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.57
Rot. Bonds3

About ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate

ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate (PubChem CID 67452186) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
PubChem CID67452186
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Nameethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(C)n1
InChIInChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3
InChIKeyUHCFRDWSYPZJBR-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate (CID 67452186) is ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(C)n1.
What is the InChIKey of ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
The InChIKey is UHCFRDWSYPZJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)11-7-12(17(2)16-11)8-4-5-9(14)10(15)6-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(3,4-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-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 67452186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).