2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C17H20BrFN4O — CID 35334739

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1Br
InChIInChI=1S/C17H20BrFN4O/c1-12-17(18)13(2)23(20-12)11-16(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)19/h3-6H,7-11H2,1-2H3
InChIKeyPKUGOWJLZJXDLO-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.75
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 35334739) has the molecular formula C17H20BrFN4O and a molecular weight of 395.28 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID35334739
Molecular FormulaC17H20BrFN4O
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1Br
InChIInChI=1S/C17H20BrFN4O/c1-12-17(18)13(2)23(20-12)11-16(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)19/h3-6H,7-11H2,1-2H3
InChIKeyPKUGOWJLZJXDLO-UHFFFAOYSA-N
XLogP2.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35294439
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]ethanone;hydrochloride
CID 45284437
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 35334673
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-piperazin-1-ylethanone
CID 62129908
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 71840086
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 38765548
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 35334739) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is PKUGOWJLZJXDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O/c1-12-17(18)13(2)23(20-12)11-16(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)19/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 395.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 35334739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).