ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate

C17H14BrN3O2 — CID 118690045

IUPACethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cnc(-c3ccccc3)c(Br)c2)c1
InChIInChI=1S/C17H14BrN3O2/c1-2-23-17(22)13-9-20-21(11-13)14-8-15(18)16(19-10-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyUPUSNDHEGVGURV-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.87
Rot. Bonds4

About ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate

ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate (PubChem CID 118690045) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate
PubChem CID118690045
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Nameethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cnc(-c3ccccc3)c(Br)c2)c1
InChIInChI=1S/C17H14BrN3O2/c1-2-23-17(22)13-9-20-21(11-13)14-8-15(18)16(19-10-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyUPUSNDHEGVGURV-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate (CID 118690045) is ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cnc(-c3ccccc3)c(Br)c2)c1.
What is the InChIKey of ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate?
The InChIKey is UPUSNDHEGVGURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-2-23-17(22)13-9-20-21(11-13)14-8-15(18)16(19-10-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate?
ethyl 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-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 1-(5-bromo-6-phenyl-3-pyridinyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118690045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).