2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone

C17H19BrClFN4O — CID 19531470

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1c(Br)cnn1CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H19BrClFN4O/c1-12-15(18)9-21-24(12)11-17(25)23-6-4-22(5-7-23)10-13-2-3-14(20)8-16(13)19/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyQHZKUOJSCNQKHJ-UHFFFAOYSA-N
MW429.72 g/mol
LogP3.09
Rot. Bonds4

About 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19531470) has the molecular formula C17H19BrClFN4O and a molecular weight of 429.72 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19531470
Molecular FormulaC17H19BrClFN4O
Molecular Weight429.72 g/mol
Exact Mass428.04
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1c(Br)cnn1CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H19BrClFN4O/c1-12-15(18)9-21-24(12)11-17(25)23-6-4-22(5-7-23)10-13-2-3-14(20)8-16(13)19/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyQHZKUOJSCNQKHJ-UHFFFAOYSA-N
XLogP3.09
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560262
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478906
(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19291066
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19481776
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55713045
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485570
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 19531470) is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone is Cc1c(Br)cnn1CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QHZKUOJSCNQKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClFN4O/c1-12-15(18)9-21-24(12)11-17(25)23-6-4-22(5-7-23)10-13-2-3-14(20)8-16(13)19/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 429.72 g/mol, XLogP of 3.09, 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-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19531470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).