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

C18H23BrN4O — CID 19297091

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CN2CCN(C(=O)Cn3cc(Br)c(C)n3)CC2)cc1
InChIInChI=1S/C18H23BrN4O/c1-14-3-5-16(6-4-14)11-21-7-9-22(10-8-21)18(24)13-23-12-17(19)15(2)20-23/h3-6,12H,7-11,13H2,1-2H3
InChIKeyQCECXQNUDVZAPL-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.61
Rot. Bonds4

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

2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19297091) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19297091
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CN2CCN(C(=O)Cn3cc(Br)c(C)n3)CC2)cc1
InChIInChI=1S/C18H23BrN4O/c1-14-3-5-16(6-4-14)11-21-7-9-22(10-8-21)18(24)13-23-12-17(19)15(2)20-23/h3-6,12H,7-11,13H2,1-2H3
InChIKeyQCECXQNUDVZAPL-UHFFFAOYSA-N
XLogP2.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572639
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
CID 19289275
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560111
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531533
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19284549
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297160
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 19297091) is 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccc(CN2CCN(C(=O)Cn3cc(Br)c(C)n3)CC2)cc1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QCECXQNUDVZAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-14-3-5-16(6-4-14)11-21-7-9-22(10-8-21)18(24)13-23-12-17(19)15(2)20-23/h3-6,12H,7-11,13H2,1-2H3.
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 391.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19297091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).