2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide

C13H15BrN4O — CID 115290479

IUPAC2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(C(N)C(=O)NCc2cccc(Br)c2)cn1
InChIInChI=1S/C13H15BrN4O/c1-18-8-10(7-17-18)12(15)13(19)16-6-9-3-2-4-11(14)5-9/h2-5,7-8,12H,6,15H2,1H3,(H,16,19)
InChIKeyRBLJSPQXVSBNGX-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.50
Rot. Bonds4

About 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide

2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 115290479) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID115290479
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(C(N)C(=O)NCc2cccc(Br)c2)cn1
InChIInChI=1S/C13H15BrN4O/c1-18-8-10(7-17-18)12(15)13(19)16-6-9-3-2-4-11(14)5-9/h2-5,7-8,12H,6,15H2,1H3,(H,16,19)
InChIKeyRBLJSPQXVSBNGX-UHFFFAOYSA-N
XLogP1.50
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 113279783
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115290268
2-amino-2-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 115289633
2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]acetic acid
CID 115290299
N-(2-acetamidoethyl)-2-amino-2-(1-methylpyrazol-4-yl)acetamide
CID 113279811
2-amino-2-(1-methylpyrazol-4-yl)-N-(2-propan-2-yloxyethyl)acetamide
CID 104761168
2-amino-N-but-3-ynyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290756
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 106047403
2-amino-N-(3-aminopropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290433
(2S)-2-amino-N-[(3-bromophenyl)methyl]butanamide;hydrochloride
CID 119279834
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115291026
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 115290479) is 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(C(N)C(=O)NCc2cccc(Br)c2)cn1.
What is the InChIKey of 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is RBLJSPQXVSBNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-18-8-10(7-17-18)12(15)13(19)16-6-9-3-2-4-11(14)5-9/h2-5,7-8,12H,6,15H2,1H3,(H,16,19).
What are the key properties of 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide?
2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 323.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-bromophenyl)methyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 115290479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).