2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide

C14H17BrN4O — CID 115291026

IUPAC2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESC[C@H](NC(=O)C(N)c1cnn(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4O/c1-9(10-3-5-12(15)6-4-10)18-14(20)13(16)11-7-17-19(2)8-11/h3-9,13H,16H2,1-2H3,(H,18,20)/t9-,13?/m0/s1
InChIKeyKEHSDVVGSFZDRC-LLTODGECSA-N
MW337.22 g/mol
LogP2.06
Rot. Bonds4

About 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide

2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 115291026) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID115291026
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESC[C@H](NC(=O)C(N)c1cnn(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4O/c1-9(10-3-5-12(15)6-4-10)18-14(20)13(16)11-7-17-19(2)8-11/h3-9,13H,16H2,1-2H3,(H,18,20)/t9-,13?/m0/s1
InChIKeyKEHSDVVGSFZDRC-LLTODGECSA-N
XLogP2.06
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115291021
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115290403
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
2-amino-N-[1-(furan-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115289779
2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115291040
2-amino-N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115291042
2-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 106388433
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
3-amino-2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropanamide
CID 119781515
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290395

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 115291026) is 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide is C[C@H](NC(=O)C(N)c1cnn(C)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is KEHSDVVGSFZDRC-LLTODGECSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9(10-3-5-12(15)6-4-10)18-14(20)13(16)11-7-17-19(2)8-11/h3-9,13H,16H2,1-2H3,(H,18,20)/t9-,13?/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide?
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 337.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 115291026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).