N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide

C15H17BrN4O3 — CID 153484051

IUPACN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c(Br)n1
InChIInChI=1S/C15H17BrN4O3/c1-20-8-10(13(16)19-20)15(23)18-11(12(21)14(17)22)7-9-5-3-2-4-6-9/h2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,18,23)/t11-,12?/m0/s1
InChIKeyLMFIKEDPXUGBEX-PXYINDEMSA-N
MW381.23 g/mol
LogP0.37
Rot. Bonds6

About N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide (PubChem CID 153484051) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide
PubChem CID153484051
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC NameN-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c(Br)n1
InChIInChI=1S/C15H17BrN4O3/c1-20-8-10(13(16)19-20)15(23)18-11(12(21)14(17)22)7-9-5-3-2-4-6-9/h2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,18,23)/t11-,12?/m0/s1
InChIKeyLMFIKEDPXUGBEX-PXYINDEMSA-N
XLogP0.37
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide
CID 134397359
N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397420
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-phenylimidazole-4-carboxamide;ethane
CID 142316945
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyrazin-2-ylpyrazole-4-carboxamide
CID 164775131
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrazole-4-carboxamide
CID 155764873
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 134396791
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)dibenzofuran-4-carboxamide
CID 153386321
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-bromo-1-methylpyrazole-4-carboxamide;N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide;pyridin-3-ylboronic acid
CID 167587318
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-oxazole-5-carboxamide
CID 142753794
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]pyridine-3-carboxamide
CID 11733202

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide (CID 153484051) is N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(N)=O)c(Br)n1.
What is the InChIKey of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide?
The InChIKey is LMFIKEDPXUGBEX-PXYINDEMSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-20-8-10(13(16)19-20)15(23)18-11(12(21)14(17)22)7-9-5-3-2-4-6-9/h2-6,8,11-12,21H,7H2,1H3,(H2,17,22)(H,18,23)/t11-,12?/m0/s1.
What are the key properties of N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide?
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide has a molecular weight of 381.23 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 153484051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).