2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone

C16H18BrFN4O — CID 19527807

IUPAC2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(Br)cn1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H18BrFN4O/c17-14-9-19-22(11-14)12-16(23)21-6-4-20(5-7-21)10-13-2-1-3-15(18)8-13/h1-3,8-9,11H,4-7,10,12H2
InChIKeyLYYUKRAUCDOHKL-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19527807) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19527807
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(Br)cn1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H18BrFN4O/c17-14-9-19-22(11-14)12-16(23)21-6-4-20(5-7-21)10-13-2-1-3-15(18)8-13/h1-3,8-9,11H,4-7,10,12H2
InChIKeyLYYUKRAUCDOHKL-UHFFFAOYSA-N
XLogP2.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone
CID 19290845
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527668
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540291
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536674
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528047
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 19527807) is 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone is O=C(Cn1cc(Br)cn1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is LYYUKRAUCDOHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c17-14-9-19-22(11-14)12-16(23)21-6-4-20(5-7-21)10-13-2-1-3-15(18)8-13/h1-3,8-9,11H,4-7,10,12H2.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 381.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19527807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).