3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

C18H22BrFN4O — CID 19560110

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3ccccc3F)CC2)cc1Br
InChIInChI=1S/C18H22BrFN4O/c1-14-16(19)13-24(21-14)7-6-18(25)23-10-8-22(9-11-23)12-15-4-2-3-5-17(15)20/h2-5,13H,6-12H2,1H3
InChIKeyQWVHUILDTAZYCF-UHFFFAOYSA-N
MW409.30 g/mol
LogP2.83
Rot. Bonds5

About 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560110) has the molecular formula C18H22BrFN4O and a molecular weight of 409.30 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560110
Molecular FormulaC18H22BrFN4O
Molecular Weight409.30 g/mol
Exact Mass408.10
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3ccccc3F)CC2)cc1Br
InChIInChI=1S/C18H22BrFN4O/c1-14-16(19)13-24(21-14)7-6-18(25)23-10-8-22(9-11-23)12-15-4-2-3-5-17(15)20/h2-5,13H,6-12H2,1H3
InChIKeyQWVHUILDTAZYCF-UHFFFAOYSA-N
XLogP2.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531529
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492258
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 47004901
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478917
2-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297091
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 19558464
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560110) is 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3ccccc3F)CC2)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is QWVHUILDTAZYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O/c1-14-16(19)13-24(21-14)7-6-18(25)23-10-8-22(9-11-23)12-15-4-2-3-5-17(15)20/h2-5,13H,6-12H2,1H3.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 409.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).