(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium

C17H24BrN4O+ — CID 8540039

IUPAC(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O/c1-11-16(12(2)22(5)20-11)19-17(23)13(3)21(4)10-14-6-8-15(18)9-7-14/h6-9,13H,10H2,1-5H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyNTTSVELGIHWRCM-ZDUSSCGKSA-O
MW380.31 g/mol
LogP1.84
Rot. Bonds5

About (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium

(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium (PubChem CID 8540039) has the molecular formula C17H24BrN4O+ and a molecular weight of 380.31 g/mol. Its IUPAC name is (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
PubChem CID8540039
Molecular FormulaC17H24BrN4O+
Molecular Weight380.31 g/mol
Exact Mass379.11
IUPAC Name(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O/c1-11-16(12(2)22(5)20-11)19-17(23)13(3)21(4)10-14-6-8-15(18)9-7-14/h6-9,13H,10H2,1-5H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyNTTSVELGIHWRCM-ZDUSSCGKSA-O
XLogP1.84
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8539666
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8554236
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
N-[(4-bromophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664301
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55405137
2-amino-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 61252081
(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 39681855
2-amino-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pentanamide
CID 61252272
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 8600801
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The IUPAC name of (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium (CID 8540039) is (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium.
What is the SMILES notation for (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The canonical SMILES for (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium is Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH+](C)Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The InChIKey is NTTSVELGIHWRCM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H23BrN4O/c1-11-16(12(2)22(5)20-11)19-17(23)13(3)21(4)10-14-6-8-15(18)9-7-14/h6-9,13H,10H2,1-5H3,(H,19,23)/p+1/t13-/m0/s1.
What are the key properties of (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium has a molecular weight of 380.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium is sourced from PubChem (CID 8540039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).