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

C16H23BrN6O — CID 4771290

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3cnn(C)c3C)CC2)cc1Br
InChIInChI=1S/C16H23BrN6O/c1-12-15(17)10-23(19-12)11-16(24)22-6-4-21(5-7-22)9-14-8-18-20(3)13(14)2/h8,10H,4-7,9,11H2,1-3H3
InChIKeyVRZGFLDOWMGXNY-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.34
Rot. Bonds4

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

2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 4771290) has the molecular formula C16H23BrN6O and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID4771290
Molecular FormulaC16H23BrN6O
Molecular Weight395.31 g/mol
Exact Mass394.11
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3cnn(C)c3C)CC2)cc1Br
InChIInChI=1S/C16H23BrN6O/c1-12-15(17)10-23(19-12)11-16(24)22-6-4-21(5-7-22)9-14-8-18-20(3)13(14)2/h8,10H,4-7,9,11H2,1-3H3
InChIKeyVRZGFLDOWMGXNY-UHFFFAOYSA-N
XLogP1.34
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.34
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-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 4771290) is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3cnn(C)c3C)CC2)cc1Br.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VRZGFLDOWMGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O/c1-12-15(17)10-23(19-12)11-16(24)22-6-4-21(5-7-22)9-14-8-18-20(3)13(14)2/h8,10H,4-7,9,11H2,1-3H3.
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 395.31 g/mol, XLogP of 1.34, 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-methylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4771290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).