2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

C18H22BrFN4O — CID 19536674

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1c(Br)cnn1C(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H22BrFN4O/c1-13-17(19)11-21-24(13)14(2)18(25)23-8-6-22(7-9-23)12-15-4-3-5-16(20)10-15/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyAFBYKZWMYLJGRA-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19536674) has the molecular formula C18H22BrFN4O and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19536674
Molecular FormulaC18H22BrFN4O
Molecular Weight409.30 g/mol
Exact Mass408.10
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1c(Br)cnn1C(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H22BrFN4O/c1-13-17(19)11-21-24(13)14(2)18(25)23-8-6-22(7-9-23)12-15-4-3-5-16(20)10-15/h3-5,10-11,14H,6-9,12H2,1-2H3
InChIKeyAFBYKZWMYLJGRA-UHFFFAOYSA-N
XLogP3.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19535553
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536245
(2R)-2-(4-bromo-5-methylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51390538
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536413
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527807
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19574201
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536414
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propan-1-one
CID 19536657
2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
CID 19489744

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19536674) is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is Cc1c(Br)cnn1C(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is AFBYKZWMYLJGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN4O/c1-13-17(19)11-21-24(13)14(2)18(25)23-8-6-22(7-9-23)12-15-4-3-5-16(20)10-15/h3-5,10-11,14H,6-9,12H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 409.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).