ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate

C15H15Cl2N3O3 — CID 998875

IUPACethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)nn1C
InChIInChI=1S/C15H15Cl2N3O3/c1-3-23-15(22)13-7-12(19-20(13)2)14(21)18-8-9-4-5-10(16)6-11(9)17/h4-7H,3,8H2,1-2H3,(H,18,21)
InChIKeyHXTZTAIAFQDEEN-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.83
Rot. Bonds5

About ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 998875) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID998875
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Nameethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)nn1C
InChIInChI=1S/C15H15Cl2N3O3/c1-3-23-15(22)13-7-12(19-20(13)2)14(21)18-8-9-4-5-10(16)6-11(9)17/h4-7H,3,8H2,1-2H3,(H,18,21)
InChIKeyHXTZTAIAFQDEEN-UHFFFAOYSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate (CID 998875) is ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)NCc2ccc(Cl)cc2Cl)nn1C.
What is the InChIKey of ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is HXTZTAIAFQDEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-3-23-15(22)13-7-12(19-20(13)2)14(21)18-8-9-4-5-10(16)6-11(9)17/h4-7H,3,8H2,1-2H3,(H,18,21).
What are the key properties of ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 356.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dichlorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 998875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).