(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone

C17H19BrF2N4O — CID 24811959

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3
InChIKeyAIIXEXZEELKXDV-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.46
Rot. Bonds4

About (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone

(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 24811959) has the molecular formula C17H19BrF2N4O and a molecular weight of 413.27 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID24811959
Molecular FormulaC17H19BrF2N4O
Molecular Weight413.27 g/mol
Exact Mass412.07
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3
InChIKeyAIIXEXZEELKXDV-UHFFFAOYSA-N
XLogP2.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891679
(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57391358
4-bromo-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 790519
[4-(2-Fluorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6467697
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
4-bromo-1-ethyl-N-(2-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 3239332
(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-(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

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone (CID 24811959) is (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone is Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3F)CC2)n1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is AIIXEXZEELKXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 413.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24811959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).