2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide

C13H14BrFN4O — CID 115290268

IUPAC2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(C(N)C(=O)NCc2cc(F)ccc2Br)cn1
InChIInChI=1S/C13H14BrFN4O/c1-19-7-9(6-18-19)12(16)13(20)17-5-8-4-10(15)2-3-11(8)14/h2-4,6-7,12H,5,16H2,1H3,(H,17,20)
InChIKeyVRFLXNZEQLGZKX-UHFFFAOYSA-N
MW341.18 g/mol
LogP1.64
Rot. Bonds4

About 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide

2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 115290268) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID115290268
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(C(N)C(=O)NCc2cc(F)ccc2Br)cn1
InChIInChI=1S/C13H14BrFN4O/c1-19-7-9(6-18-19)12(16)13(20)17-5-8-4-10(15)2-3-11(8)14/h2-4,6-7,12H,5,16H2,1H3,(H,17,20)
InChIKeyVRFLXNZEQLGZKX-UHFFFAOYSA-N
XLogP1.64
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115290479
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 106047403
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
2-amino-2-(1-methylpyrazol-4-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 113279847
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-(2-acetamidoethyl)-2-amino-2-(1-methylpyrazol-4-yl)acetamide
CID 113279811
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methoxypropanamide
CID 81089667
2-amino-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 113279783
2-amino-2-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 115289633
2-amino-2-(1-methylpyrazol-4-yl)-N-(2-propan-2-yloxyethyl)acetamide
CID 104761168

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 115290268) is 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(C(N)C(=O)NCc2cc(F)ccc2Br)cn1.
What is the InChIKey of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is VRFLXNZEQLGZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-19-7-9(6-18-19)12(16)13(20)17-5-8-4-10(15)2-3-11(8)14/h2-4,6-7,12H,5,16H2,1H3,(H,17,20).
What are the key properties of 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 341.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 115290268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).