(2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone

C18H23BrN4O — CID 52907383

IUPAC(2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(CCN2CCN(C(=O)c3ccccc3Br)CC2)n1
InChIInChI=1S/C18H23BrN4O/c1-14-13-15(2)23(20-14)12-9-21-7-10-22(11-8-21)18(24)16-5-3-4-6-17(16)19/h3-6,13H,7-12H2,1-2H3
InChIKeyJLJLVWXOJDAROP-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.72
Rot. Bonds4

About (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 52907383) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
PubChem CID52907383
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name(2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(CCN2CCN(C(=O)c3ccccc3Br)CC2)n1
InChIInChI=1S/C18H23BrN4O/c1-14-13-15(2)23(20-14)12-9-21-7-10-22(11-8-21)18(24)16-5-3-4-6-17(16)19/h3-6,13H,7-12H2,1-2H3
InChIKeyJLJLVWXOJDAROP-UHFFFAOYSA-N
XLogP2.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methylbenzoyl)-3,5-dimethyl-1H-pyrazole
CID 675749
3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-propylbenzamide
CID 658373
2-bromo-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
CID 1225310
TLX agonist 1
CID 2738508
N-(4-bromophenyl)-5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747063
2-(4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810870
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-(4-phenethylpiperazin-1-yl)methanone
CID 24811301
2-[4-(4-Bromo-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811748
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanone
CID 24811751
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]urea
CID 44448793
2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
CID 916063

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone (CID 52907383) is (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone is Cc1cc(C)n(CCN2CCN(C(=O)c3ccccc3Br)CC2)n1.
What is the InChIKey of (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is JLJLVWXOJDAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-14-13-15(2)23(20-14)12-9-21-7-10-22(11-8-21)18(24)16-5-3-4-6-17(16)19/h3-6,13H,7-12H2,1-2H3.
What are the key properties of (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 391.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 52907383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).