2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine

C18H18BrN3O — CID 118430418

IUPAC2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine
SMILESCCOc1nn(-c2ccc(Br)cn2)c(C)c1Cc1ccccc1
InChIInChI=1S/C18H18BrN3O/c1-3-23-18-16(11-14-7-5-4-6-8-14)13(2)22(21-18)17-10-9-15(19)12-20-17/h4-10,12H,3,11H2,1-2H3
InChIKeyPCDPFOVZNOYPKH-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.33
Rot. Bonds5

About 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine

2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine (PubChem CID 118430418) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine.

Molecular Properties

Compound Name2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine
PubChem CID118430418
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine
SMILESCCOc1nn(-c2ccc(Br)cn2)c(C)c1Cc1ccccc1
InChIInChI=1S/C18H18BrN3O/c1-3-23-18-16(11-14-7-5-4-6-8-14)13(2)22(21-18)17-10-9-15(19)12-20-17/h4-10,12H,3,11H2,1-2H3
InChIKeyPCDPFOVZNOYPKH-UHFFFAOYSA-N
XLogP4.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine?
The IUPAC name of 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine (CID 118430418) is 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine.
What is the SMILES notation for 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine?
The canonical SMILES for 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine is CCOc1nn(-c2ccc(Br)cn2)c(C)c1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine?
The InChIKey is PCDPFOVZNOYPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-3-23-18-16(11-14-7-5-4-6-8-14)13(2)22(21-18)17-10-9-15(19)12-20-17/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine?
2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine has a molecular weight of 372.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-bromopyridine is sourced from PubChem (CID 118430418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).