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

C18H24BrF3N6O — CID 19560446

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(C)cc1CN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1
InChIInChI=1S/C18H24BrF3N6O/c1-12-14(10-25(3)23-12)11-26-6-8-27(9-7-26)15(29)4-5-28-13(2)16(19)17(24-28)18(20,21)22/h10H,4-9,11H2,1-3H3
InChIKeyLYVFDFLJFMTVQG-UHFFFAOYSA-N
MW477.33 g/mol
LogP2.75
Rot. Bonds5

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560446) has the molecular formula C18H24BrF3N6O and a molecular weight of 477.33 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19560446
Molecular FormulaC18H24BrF3N6O
Molecular Weight477.33 g/mol
Exact Mass476.11
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(C)cc1CN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1
InChIInChI=1S/C18H24BrF3N6O/c1-12-14(10-25(3)23-12)11-26-6-8-27(9-7-26)15(29)4-5-28-13(2)16(19)17(24-28)18(20,21)22/h10H,4-9,11H2,1-3H3
InChIKeyLYVFDFLJFMTVQG-UHFFFAOYSA-N
XLogP2.75
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19293172
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19562052
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562039
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527479
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19575814
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19556244
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562037
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562038
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19550194

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(C)cc1CN1CCN(C(=O)CCn2nc(C(F)(F)F)c(Br)c2C)CC1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is LYVFDFLJFMTVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N6O/c1-12-14(10-25(3)23-12)11-26-6-8-27(9-7-26)15(29)4-5-28-13(2)16(19)17(24-28)18(20,21)22/h10H,4-9,11H2,1-3H3.
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 477.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).