(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

C17H19BrClFN4O — CID 19279360

IUPAC(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1c(Br)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1C
InChIInChI=1S/C17H19BrClFN4O/c1-11-15(18)16(21-22(11)2)17(25)24-8-6-23(7-9-24)10-12-13(19)4-3-5-14(12)20/h3-5H,6-10H2,1-2H3
InChIKeyQPBPDTJSPFOBKY-UHFFFAOYSA-N
MW429.72 g/mol
LogP3.24
Rot. Bonds3

About (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19279360) has the molecular formula C17H19BrClFN4O and a molecular weight of 429.72 g/mol. Its IUPAC name is (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19279360
Molecular FormulaC17H19BrClFN4O
Molecular Weight429.72 g/mol
Exact Mass428.04
IUPAC Name(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1c(Br)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1C
InChIInChI=1S/C17H19BrClFN4O/c1-11-15(18)16(21-22(11)2)17(25)24-8-6-23(7-9-24)10-12-13(19)4-3-5-14(12)20/h3-5H,6-10H2,1-2H3
InChIKeyQPBPDTJSPFOBKY-UHFFFAOYSA-N
XLogP3.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19575814
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514863
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 78788944
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19490286
(2-bromophenyl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327543
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360326

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19279360) is (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1c(Br)c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)nn1C.
What is the InChIKey of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QPBPDTJSPFOBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClFN4O/c1-11-15(18)16(21-22(11)2)17(25)24-8-6-23(7-9-24)10-12-13(19)4-3-5-14(12)20/h3-5H,6-10H2,1-2H3.
What are the key properties of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 429.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19279360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).