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

C17H20BrFN4O — CID 4777062

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20BrFN4O/c1-12-16(18)11-20-23(12)13(2)17(24)22-9-7-21(8-10-22)15-5-3-14(19)4-6-15/h3-6,11,13H,7-10H2,1-2H3
InChIKeyXAMRLRRVKVMWDN-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.00
Rot. Bonds3

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

2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 4777062) has the molecular formula C17H20BrFN4O and a molecular weight of 395.28 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID4777062
Molecular FormulaC17H20BrFN4O
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20BrFN4O/c1-12-16(18)11-20-23(12)13(2)17(24)22-9-7-21(8-10-22)15-5-3-14(19)4-6-15/h3-6,11,13H,7-10H2,1-2H3
InChIKeyXAMRLRRVKVMWDN-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 4777062) is 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is Cc1c(Br)cnn1C(C)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is XAMRLRRVKVMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O/c1-12-16(18)11-20-23(12)13(2)17(24)22-9-7-21(8-10-22)15-5-3-14(19)4-6-15/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 395.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4777062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).