3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C18H27BrN6O — CID 19575420

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3C)CC2)c(C)c1Br
InChIInChI=1S/C18H27BrN6O/c1-13-18(19)15(3)25(21-13)6-5-17(26)24-9-7-23(8-10-24)12-16-11-20-22(4)14(16)2/h11H,5-10,12H2,1-4H3
InChIKeyZSKITDSHIJSAGK-UHFFFAOYSA-N
MW423.36 g/mol
LogP2.04
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19575420) has the molecular formula C18H27BrN6O and a molecular weight of 423.36 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19575420
Molecular FormulaC18H27BrN6O
Molecular Weight423.36 g/mol
Exact Mass422.14
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3C)CC2)c(C)c1Br
InChIInChI=1S/C18H27BrN6O/c1-13-18(19)15(3)25(21-13)6-5-17(26)24-9-7-23(8-10-24)12-16-11-20-22(4)14(16)2/h11H,5-10,12H2,1-4H3
InChIKeyZSKITDSHIJSAGK-UHFFFAOYSA-N
XLogP2.04
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 19575420) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3C)CC2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZSKITDSHIJSAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN6O/c1-13-18(19)15(3)25(21-13)6-5-17(26)24-9-7-23(8-10-24)12-16-11-20-22(4)14(16)2/h11H,5-10,12H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 423.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19575420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).