ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate

C18H13BrCl2N2O2 — CID 58763925

IUPACethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Br
InChIInChI=1S/C18H13BrCl2N2O2/c1-2-25-18(24)16-15(19)17(11-7-9-12(20)10-8-11)23(22-16)14-6-4-3-5-13(14)21/h3-10H,2H2,1H3
InChIKeyKZVLLEDLVWYIGF-UHFFFAOYSA-N
MW440.12 g/mol
LogP5.79
Rot. Bonds4

About ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate

ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 58763925) has the molecular formula C18H13BrCl2N2O2 and a molecular weight of 440.12 g/mol. Its IUPAC name is ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
PubChem CID58763925
Molecular FormulaC18H13BrCl2N2O2
Molecular Weight440.12 g/mol
Exact Mass437.95
IUPAC Nameethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Br
InChIInChI=1S/C18H13BrCl2N2O2/c1-2-25-18(24)16-15(19)17(11-7-9-12(20)10-8-11)23(22-16)14-6-4-3-5-13(14)21/h3-10H,2H2,1H3
InChIKeyKZVLLEDLVWYIGF-UHFFFAOYSA-N
XLogP5.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.12
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate (CID 58763925) is ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Br.
What is the InChIKey of ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is KZVLLEDLVWYIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O2/c1-2-25-18(24)16-15(19)17(11-7-9-12(20)10-8-11)23(22-16)14-6-4-3-5-13(14)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate?
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 440.12 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 58763925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).