2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C22H27BrN6O — CID 19331736

IUPAC2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)C(C)n2cc(Br)cn2)CC1
InChIInChI=1S/C22H27BrN6O/c1-16-21(17(2)29(25-16)20-7-5-4-6-8-20)15-26-9-11-27(12-10-26)22(30)18(3)28-14-19(23)13-24-28/h4-8,13-14,18H,9-12,15H2,1-3H3
InChIKeyMVIKLNXYKUDLNL-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19331736) has the molecular formula C22H27BrN6O and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19331736
Molecular FormulaC22H27BrN6O
Molecular Weight471.40 g/mol
Exact Mass470.14
IUPAC Name2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)C(C)n2cc(Br)cn2)CC1
InChIInChI=1S/C22H27BrN6O/c1-16-21(17(2)29(25-16)20-7-5-4-6-8-20)15-26-9-11-27(12-10-26)22(30)18(3)28-14-19(23)13-24-28/h4-8,13-14,18H,9-12,15H2,1-3H3
InChIKeyMVIKLNXYKUDLNL-UHFFFAOYSA-N
XLogP3.35
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 19536190
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134698702
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331493
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 19331736) is 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)C(C)n2cc(Br)cn2)CC1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is MVIKLNXYKUDLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O/c1-16-21(17(2)29(25-16)20-7-5-4-6-8-20)15-26-9-11-27(12-10-26)22(30)18(3)28-14-19(23)13-24-28/h4-8,13-14,18H,9-12,15H2,1-3H3.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 471.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19331736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).