2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C17H25BrN6O — CID 4769927

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1ncc(CN2CCN(C(=O)Cn3cc(Br)c(C)n3)CC2)c1C
InChIInChI=1S/C17H25BrN6O/c1-4-24-14(3)15(9-19-24)10-21-5-7-22(8-6-21)17(25)12-23-11-16(18)13(2)20-23/h9,11H,4-8,10,12H2,1-3H3
InChIKeyMRWSMZRETKLWNQ-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.82
Rot. Bonds5

About 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 4769927) has the molecular formula C17H25BrN6O and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID4769927
Molecular FormulaC17H25BrN6O
Molecular Weight409.33 g/mol
Exact Mass408.13
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1ncc(CN2CCN(C(=O)Cn3cc(Br)c(C)n3)CC2)c1C
InChIInChI=1S/C17H25BrN6O/c1-4-24-14(3)15(9-19-24)10-21-5-7-22(8-6-21)17(25)12-23-11-16(18)13(2)20-23/h9,11H,4-8,10,12H2,1-3H3
InChIKeyMRWSMZRETKLWNQ-UHFFFAOYSA-N
XLogP1.82
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 4769927) is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is CCn1ncc(CN2CCN(C(=O)Cn3cc(Br)c(C)n3)CC2)c1C.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MRWSMZRETKLWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6O/c1-4-24-14(3)15(9-19-24)10-21-5-7-22(8-6-21)17(25)12-23-11-16(18)13(2)20-23/h9,11H,4-8,10,12H2,1-3H3.
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 409.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4769927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).