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

C18H18ClN3O — CID 118430616

IUPAC2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine
SMILESCCOc1nn(-c2ccc(Cl)cn2)c(C)c1Cc1ccccc1
InChIInChI=1S/C18H18ClN3O/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
InChIKeyAQDHJZLZCQAHPE-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.22
Rot. Bonds5

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

2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine (PubChem CID 118430616) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine.

Molecular Properties

Compound Name2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine
PubChem CID118430616
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine
SMILESCCOc1nn(-c2ccc(Cl)cn2)c(C)c1Cc1ccccc1
InChIInChI=1S/C18H18ClN3O/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
InChIKeyAQDHJZLZCQAHPE-UHFFFAOYSA-N
XLogP4.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.22
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-chloropyridine?
The IUPAC name of 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine (CID 118430616) is 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine.
What is the SMILES notation for 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine?
The canonical SMILES for 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine is CCOc1nn(-c2ccc(Cl)cn2)c(C)c1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine?
The InChIKey is AQDHJZLZCQAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/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-chloropyridine?
2-(4-benzyl-3-ethoxy-5-methylpyrazol-1-yl)-5-chloropyridine has a molecular weight of 327.82 g/mol, XLogP of 4.22, 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-chloropyridine is sourced from PubChem (CID 118430616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).