(4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone

C18H22BrFN4O — CID 24811533

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(CCc2ccc(F)cc2)CCN1C(=O)c1nn(C)cc1Br
InChIInChI=1S/C18H22BrFN4O/c1-13-11-23(8-7-14-3-5-15(20)6-4-14)9-10-24(13)18(25)17-16(19)12-22(2)21-17/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyWVZBBNMCBUYOBY-CYBMUJFWSA-N
MW409.30 g/mol
LogP2.71
Rot. Bonds4

About (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone

(4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 24811533) has the molecular formula C18H22BrFN4O and a molecular weight of 409.30 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone
PubChem CID24811533
Molecular FormulaC18H22BrFN4O
Molecular Weight409.30 g/mol
Exact Mass408.10
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(CCc2ccc(F)cc2)CCN1C(=O)c1nn(C)cc1Br
InChIInChI=1S/C18H22BrFN4O/c1-13-11-23(8-7-14-3-5-15(20)6-4-14)9-10-24(13)18(25)17-16(19)12-22(2)21-17/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1
InChIKeyWVZBBNMCBUYOBY-CYBMUJFWSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 24810866
1-(4-fluorophenyl)-2-[(3S)-3-methyl-4-(1-methylindazole-3-carbonyl)piperazin-1-yl]ethanone
CID 69188633
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 68527749
[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 164646845
1-[(2R)-4-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 178149408
(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone
CID 154763690
1-[2-(4-fluorophenyl)ethyl]-4-[2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 84589032
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572892
4-[2-(4-fluorophenyl)ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110290641
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 93064619
(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 4034902

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone (CID 24811533) is (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone is C[C@@H]1CN(CCc2ccc(F)cc2)CCN1C(=O)c1nn(C)cc1Br.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is WVZBBNMCBUYOBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22BrFN4O/c1-13-11-23(8-7-14-3-5-15(20)6-4-14)9-10-24(13)18(25)17-16(19)12-22(2)21-17/h3-6,12-13H,7-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 409.30 g/mol, XLogP of 2.71, 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)-[(2R)-4-[2-(4-fluorophenyl)ethyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 24811533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).