[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone

C16H18BrFN4O — CID 120572892

IUPAC[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)C1C
InChIInChI=1S/C16H18BrFN4O/c1-10-11(2)21(8-7-19-10)16(23)15-14(17)9-22(20-15)13-5-3-12(18)4-6-13/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyHTAKAKJWJJGGPI-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.60
Rot. Bonds2

About [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone

[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120572892) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120572892
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)C1C
InChIInChI=1S/C16H18BrFN4O/c1-10-11(2)21(8-7-19-10)16(23)15-14(17)9-22(20-15)13-5-3-12(18)4-6-13/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyHTAKAKJWJJGGPI-UHFFFAOYSA-N
XLogP2.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572952
1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257612
(2,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570274
(2-chloro-4-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573234
(2,3-dimethylpiperazin-1-yl)-(4-fluoro-2-iodophenyl)methanone
CID 120569604
(4-bromo-2-fluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570706
(2,3-dimethylpiperazin-1-yl)-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 120571831
[1-(3-chlorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572924
(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
CID 120571447
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(2,3-dimethylpiperazin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 120569634
(2,3-dimethylpiperazin-1-yl)-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 120569446

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone (CID 120572892) is [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone is CC1NCCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)C1C.
What is the InChIKey of [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is HTAKAKJWJJGGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c1-10-11(2)21(8-7-19-10)16(23)15-14(17)9-22(20-15)13-5-3-12(18)4-6-13/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 381.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120572892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).