ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate

C17H14BrN3O2 — CID 23143530

IUPACethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccnc2)n1
InChIInChI=1S/C17H14BrN3O2/c1-2-23-17(22)15-10-16(12-5-7-13(18)8-6-12)21(20-15)14-4-3-9-19-11-14/h3-11H,2H2,1H3
InChIKeyYQWHWBLLJFPPOM-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.87
Rot. Bonds4

About ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate

ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 23143530) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID23143530
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Nameethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccnc2)n1
InChIInChI=1S/C17H14BrN3O2/c1-2-23-17(22)15-10-16(12-5-7-13(18)8-6-12)21(20-15)14-4-3-9-19-11-14/h3-11H,2H2,1H3
InChIKeyYQWHWBLLJFPPOM-UHFFFAOYSA-N
XLogP3.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143774
ethyl 5-(5-methylpyrazin-2-yl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143622
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 118209253
ethyl 1-[4-iodo-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 140763022
methyl 5-(6-methoxy-3-pyridinyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143466
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
CID 3246769
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
CID 171564003
ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 118209184
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate (CID 23143530) is ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccnc2)n1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is YQWHWBLLJFPPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-2-23-17(22)15-10-16(12-5-7-13(18)8-6-12)21(20-15)14-4-3-9-19-11-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 23143530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).