5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one

C18H18BrN3O2 — CID 135355166

IUPAC5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C18H18BrN3O2/c1-3-24-17-8-18(23)21(2)12-16(17)14-9-20-22(11-14)10-13-5-4-6-15(19)7-13/h4-9,11-12H,3,10H2,1-2H3
InChIKeyMKKUUKKKBJBJCG-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.46
Rot. Bonds5

About 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one

5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one (PubChem CID 135355166) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one
PubChem CID135355166
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cnn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C18H18BrN3O2/c1-3-24-17-8-18(23)21(2)12-16(17)14-9-20-22(11-14)10-13-5-4-6-15(19)7-13/h4-9,11-12H,3,10H2,1-2H3
InChIKeyMKKUUKKKBJBJCG-UHFFFAOYSA-N
XLogP3.46
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one (CID 135355166) is 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one is CCOc1cc(=O)n(C)cc1-c1cnn(Cc2cccc(Br)c2)c1.
What is the InChIKey of 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one?
The InChIKey is MKKUUKKKBJBJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-3-24-17-8-18(23)21(2)12-16(17)14-9-20-22(11-14)10-13-5-4-6-15(19)7-13/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one?
5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one has a molecular weight of 388.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-4-ethoxy-1-methylpyridin-2-one is sourced from PubChem (CID 135355166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).