2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone

C17H17BrF2N4O2 — CID 24811956

IUPAC2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C17H17BrF2N4O2/c1-22-9-13(18)16(21-22)17(26)24-6-4-23(5-7-24)10-15(25)12-3-2-11(19)8-14(12)20/h2-3,8-9H,4-7,10H2,1H3
InChIKeyZDLXLRYZJLTEER-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone

2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone (PubChem CID 24811956) has the molecular formula C17H17BrF2N4O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone
PubChem CID24811956
Molecular FormulaC17H17BrF2N4O2
Molecular Weight427.25 g/mol
Exact Mass426.05
IUPAC Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C17H17BrF2N4O2/c1-22-9-13(18)16(21-22)17(26)24-6-4-23(5-7-24)10-15(25)12-3-2-11(19)8-14(12)20/h2-3,8-9H,4-7,10H2,1H3
InChIKeyZDLXLRYZJLTEER-UHFFFAOYSA-N
XLogP2.10
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57391358
N-(4-{N-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)-4-fluorobenzamide
CID 5999204
(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24810866
2-(4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810867
2-(4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810870
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-trifluoromethylphenyl)ethanone
CID 24811182
(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24811184
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-(4-phenethylpiperazin-1-yl)methanone
CID 24811301
1-(4-Fluorophenyl)-2-[4-(4-iodo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 24811415
2-[4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811420
2-[4-(4-Bromo-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811748

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone?
The IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone (CID 24811956) is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone is Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3F)CC2)n1.
What is the InChIKey of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone?
The InChIKey is ZDLXLRYZJLTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N4O2/c1-22-9-13(18)16(21-22)17(26)24-6-4-23(5-7-24)10-15(25)12-3-2-11(19)8-14(12)20/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone?
2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone has a molecular weight of 427.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone is sourced from PubChem (CID 24811956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).