2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone

C17H18BrFN4O2 — CID 24811420

IUPAC2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br
InChIInChI=1S/C17H18BrFN4O2/c1-11-15(18)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(19)5-3-12/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyYGGFKWOPUZGHPY-UHFFFAOYSA-N
MW409.26 g/mol
LogP2.26
Rot. Bonds4

About 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 24811420) has the molecular formula C17H18BrFN4O2 and a molecular weight of 409.26 g/mol. Its IUPAC name is 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID24811420
Molecular FormulaC17H18BrFN4O2
Molecular Weight409.26 g/mol
Exact Mass408.06
IUPAC Name2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br
InChIInChI=1S/C17H18BrFN4O2/c1-11-15(18)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(19)5-3-12/h2-5H,6-10H2,1H3,(H,20,21)
InChIKeyYGGFKWOPUZGHPY-UHFFFAOYSA-N
XLogP2.26
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (CID 24811420) is 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br.
What is the InChIKey of 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is YGGFKWOPUZGHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O2/c1-11-15(18)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(19)5-3-12/h2-5H,6-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 409.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 24811420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).