ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate

C18H14BrClN2O2 — CID 71604734

IUPACethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1-c1cccc(Br)c1
InChIInChI=1S/C18H14BrClN2O2/c1-2-24-18(23)16-11-21-22(15-8-6-14(20)7-9-15)17(16)12-4-3-5-13(19)10-12/h3-11H,2H2,1H3
InChIKeyKEDUFCLKOWKWTI-UHFFFAOYSA-N
MW405.68 g/mol
LogP5.13
Rot. Bonds4

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

ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate (PubChem CID 71604734) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate
PubChem CID71604734
Molecular FormulaC18H14BrClN2O2
Molecular Weight405.68 g/mol
Exact Mass403.99
IUPAC Nameethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1-c1cccc(Br)c1
InChIInChI=1S/C18H14BrClN2O2/c1-2-24-18(23)16-11-21-22(15-8-6-14(20)7-9-15)17(16)12-4-3-5-13(19)10-12/h3-11H,2H2,1H3
InChIKeyKEDUFCLKOWKWTI-UHFFFAOYSA-N
XLogP5.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.68
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate
CID 89330391
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986812
ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate
CID 71606585
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
N-(3-bromophenyl)-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 24629396
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
CID 21289675
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 2-(3-bromophenyl)-3,7-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 126072873
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate (CID 71604734) is ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1-c1cccc(Br)c1.
What is the InChIKey of ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The InChIKey is KEDUFCLKOWKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c1-2-24-18(23)16-11-21-22(15-8-6-14(20)7-9-15)17(16)12-4-3-5-13(19)10-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate?
ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate has a molecular weight of 405.68 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71604734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).