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

C16H23BrN6O — CID 19575814

IUPAC(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2nn(C)c(C)c2Br)CC1
InChIInChI=1S/C16H23BrN6O/c1-11-13(9-20(3)18-11)10-22-5-7-23(8-6-22)16(24)15-14(17)12(2)21(4)19-15/h9H,5-8,10H2,1-4H3
InChIKeyXKCFTCVOKMGUSS-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.49
Rot. Bonds3

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

(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19575814) has the molecular formula C16H23BrN6O and a molecular weight of 395.31 g/mol. Its IUPAC name is (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19575814
Molecular FormulaC16H23BrN6O
Molecular Weight395.31 g/mol
Exact Mass394.11
IUPAC Name(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2nn(C)c(C)c2Br)CC1
InChIInChI=1S/C16H23BrN6O/c1-11-13(9-20(3)18-11)10-22-5-7-23(8-6-22)16(24)15-14(17)12(2)21(4)19-15/h9H,5-8,10H2,1-4H3
InChIKeyXKCFTCVOKMGUSS-UHFFFAOYSA-N
XLogP1.49
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527582
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560446
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279365
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19331879
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 83094609
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 22208278
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-ethylsulfonylpiperazine
CID 22208274
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441922

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19575814) is (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2nn(C)c(C)c2Br)CC1.
What is the InChIKey of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is XKCFTCVOKMGUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O/c1-11-13(9-20(3)18-11)10-22-5-7-23(8-6-22)16(24)15-14(17)12(2)21(4)19-15/h9H,5-8,10H2,1-4H3.
What are the key properties of (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 395.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19575814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).