(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide

C15H22BrN5O — CID 39734496

IUPAC(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
SMILESCc1nn(C[C@H](C)C(=O)NCCCn2ccnc2)c(C)c1Br
InChIInChI=1S/C15H22BrN5O/c1-11(9-21-13(3)14(16)12(2)19-21)15(22)18-5-4-7-20-8-6-17-10-20/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyJRQMQLLYLBIHFX-NSHDSACASA-N
MW368.28 g/mol
LogP2.30
Rot. Bonds7

About (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide

(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide (PubChem CID 39734496) has the molecular formula C15H22BrN5O and a molecular weight of 368.28 g/mol. Its IUPAC name is (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
PubChem CID39734496
Molecular FormulaC15H22BrN5O
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC Name(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
SMILESCc1nn(C[C@H](C)C(=O)NCCCn2ccnc2)c(C)c1Br
InChIInChI=1S/C15H22BrN5O/c1-11(9-21-13(3)14(16)12(2)19-21)15(22)18-5-4-7-20-8-6-17-10-20/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyJRQMQLLYLBIHFX-NSHDSACASA-N
XLogP2.30
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-2-methylpropanamide
CID 19564273
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19564365
(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 39891789
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 39854755
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568366
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 91947565
5-amino-N-(4-imidazol-1-ylbutyl)-2-methylpentanamide
CID 104684937
2-amino-N-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669271
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19537675
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19564213

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
The IUPAC name of (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide (CID 39734496) is (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
The canonical SMILES for (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide is Cc1nn(C[C@H](C)C(=O)NCCCn2ccnc2)c(C)c1Br.
What is the InChIKey of (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
The InChIKey is JRQMQLLYLBIHFX-NSHDSACASA-N. The full InChI is InChI=1S/C15H22BrN5O/c1-11(9-21-13(3)14(16)12(2)19-21)15(22)18-5-4-7-20-8-6-17-10-20/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide?
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide has a molecular weight of 368.28 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide is sourced from PubChem (CID 39734496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).