2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide

C15H18BrN3O2 — CID 67198226

IUPAC2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide
SMILESCOCc1nn(CCc2ccccc2)cc1NC(=O)CBr
InChIInChI=1S/C15H18BrN3O2/c1-21-11-14-13(17-15(20)9-16)10-19(18-14)8-7-12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,17,20)
InChIKeyOVCQBSUTVJUSCY-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.61
Rot. Bonds7

About 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide

2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide (PubChem CID 67198226) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide
PubChem CID67198226
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide
SMILESCOCc1nn(CCc2ccccc2)cc1NC(=O)CBr
InChIInChI=1S/C15H18BrN3O2/c1-21-11-14-13(17-15(20)9-16)10-19(18-14)8-7-12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,17,20)
InChIKeyOVCQBSUTVJUSCY-UHFFFAOYSA-N
XLogP2.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide (CID 67198226) is 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide is COCc1nn(CCc2ccccc2)cc1NC(=O)CBr.
What is the InChIKey of 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide?
The InChIKey is OVCQBSUTVJUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-21-11-14-13(17-15(20)9-16)10-19(18-14)8-7-12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3,(H,17,20).
What are the key properties of 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide?
2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide has a molecular weight of 352.23 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 67198226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).