2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C17H25BrN6O — CID 19536569

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCN(Cc3cnn(C)c3)CC2)c(C)c1Br
InChIInChI=1S/C17H25BrN6O/c1-12-16(18)13(2)24(20-12)14(3)17(25)23-7-5-22(6-8-23)11-15-9-19-21(4)10-15/h9-10,14H,5-8,11H2,1-4H3
InChIKeyNEQOODYKJXAEGT-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.90
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19536569) has the molecular formula C17H25BrN6O and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19536569
Molecular FormulaC17H25BrN6O
Molecular Weight409.33 g/mol
Exact Mass408.13
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCN(Cc3cnn(C)c3)CC2)c(C)c1Br
InChIInChI=1S/C17H25BrN6O/c1-12-16(18)13(2)24(20-12)14(3)17(25)23-7-5-22(6-8-23)11-15-9-19-21(4)10-15/h9-10,14H,5-8,11H2,1-4H3
InChIKeyNEQOODYKJXAEGT-UHFFFAOYSA-N
XLogP1.90
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62129589
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 62128596
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531533
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536674
2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489779

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 19536569) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(C(C)C(=O)N2CCN(Cc3cnn(C)c3)CC2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is NEQOODYKJXAEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6O/c1-12-16(18)13(2)24(20-12)14(3)17(25)23-7-5-22(6-8-23)11-15-9-19-21(4)10-15/h9-10,14H,5-8,11H2,1-4H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 409.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).