2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide

C12H12BrN3O2 — CID 47475141

IUPAC2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C12H12BrN3O2/c13-10-5-15-16(7-10)6-9-2-1-3-11(4-9)18-8-12(14)17/h1-5,7H,6,8H2,(H2,14,17)
InChIKeyIJWYYYHXXYFQAG-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.56
Rot. Bonds5

About 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide

2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide (PubChem CID 47475141) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide
PubChem CID47475141
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C12H12BrN3O2/c13-10-5-15-16(7-10)6-9-2-1-3-11(4-9)18-8-12(14)17/h1-5,7H,6,8H2,(H2,14,17)
InChIKeyIJWYYYHXXYFQAG-UHFFFAOYSA-N
XLogP1.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide (CID 47475141) is 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide is NC(=O)COc1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide?
The InChIKey is IJWYYYHXXYFQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-10-5-15-16(7-10)6-9-2-1-3-11(4-9)18-8-12(14)17/h1-5,7H,6,8H2,(H2,14,17).
What are the key properties of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide?
2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide has a molecular weight of 310.15 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 47475141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).