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

C18H21BrClFN4O — CID 19560262

IUPAC3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1c(Br)cnn1CCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H21BrClFN4O/c1-13-16(19)11-22-25(13)5-4-18(26)24-8-6-23(7-9-24)12-14-2-3-15(21)10-17(14)20/h2-3,10-11H,4-9,12H2,1H3
InChIKeyGWYSQVNRLFGKMD-UHFFFAOYSA-N
MW443.75 g/mol
LogP3.48
Rot. Bonds5

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

3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560262) has the molecular formula C18H21BrClFN4O and a molecular weight of 443.75 g/mol. Its IUPAC name is 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560262
Molecular FormulaC18H21BrClFN4O
Molecular Weight443.75 g/mol
Exact Mass442.06
IUPAC Name3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1c(Br)cnn1CCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H21BrClFN4O/c1-13-16(19)11-22-25(13)5-4-18(26)24-8-6-23(7-9-24)12-14-2-3-15(21)10-17(14)20/h2-3,10-11H,4-9,12H2,1H3
InChIKeyGWYSQVNRLFGKMD-UHFFFAOYSA-N
XLogP3.48
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531470
3-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560484
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478906
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562037
3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297441
(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
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55713045
[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-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560262) is 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is Cc1c(Br)cnn1CCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is GWYSQVNRLFGKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClFN4O/c1-13-16(19)11-22-25(13)5-4-18(26)24-8-6-23(7-9-24)12-14-2-3-15(21)10-17(14)20/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 443.75 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).