3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

C18H23BrN4O3 — CID 4773851

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1Br
InChIInChI=1S/C18H23BrN4O3/c1-12(11-23-14(3)16(19)13(2)20-23)17(24)21-6-8-22(9-7-21)18(25)15-5-4-10-26-15/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyHCHIKZYSAFLDKR-UHFFFAOYSA-N
MW423.31 g/mol
LogP2.48
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 4773851) has the molecular formula C18H23BrN4O3 and a molecular weight of 423.31 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID4773851
Molecular FormulaC18H23BrN4O3
Molecular Weight423.31 g/mol
Exact Mass422.10
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1Br
InChIInChI=1S/C18H23BrN4O3/c1-12(11-23-14(3)16(19)13(2)20-23)17(24)21-6-8-22(9-7-21)18(25)15-5-4-10-26-15/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyHCHIKZYSAFLDKR-UHFFFAOYSA-N
XLogP2.48
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 35334673
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 35327021
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057
tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
CID 110281035
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 78761813
furan-2-yl-[4-(3-methyl-1,2-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 71689981
[4-(1-ethyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110681725
[4-(2-bromo-5-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 71703113
furan-2-yl-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582763

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (CID 4773851) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is Cc1nn(CC(C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is HCHIKZYSAFLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3/c1-12(11-23-14(3)16(19)13(2)20-23)17(24)21-6-8-22(9-7-21)18(25)15-5-4-10-26-15/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 423.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4773851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).