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

C19H24BrF3N6O — CID 19562052

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCn1cc(CN2CCN(C(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cn1
InChIInChI=1S/C19H24BrF3N6O/c1-26-11-13(10-24-26)12-27-6-8-28(9-7-27)15(30)4-5-29-17(14-2-3-14)16(20)18(25-29)19(21,22)23/h10-11,14H,2-9,12H2,1H3
InChIKeyFOCPTTICUKHVLM-UHFFFAOYSA-N
MW489.34 g/mol
LogP3.01
Rot. Bonds6

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

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19562052) has the molecular formula C19H24BrF3N6O and a molecular weight of 489.34 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19562052
Molecular FormulaC19H24BrF3N6O
Molecular Weight489.34 g/mol
Exact Mass488.11
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCn1cc(CN2CCN(C(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cn1
InChIInChI=1S/C19H24BrF3N6O/c1-26-11-13(10-24-26)12-27-6-8-28(9-7-27)15(30)4-5-29-17(14-2-3-14)16(20)18(25-29)19(21,22)23/h10-11,14H,2-9,12H2,1H3
InChIKeyFOCPTTICUKHVLM-UHFFFAOYSA-N
XLogP3.01
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562039
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
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527548
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 35294404
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
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
CID 19328107
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560523
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
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19556244
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527555
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cn1cc(CN2CCN(C(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cn1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FOCPTTICUKHVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF3N6O/c1-26-11-13(10-24-26)12-27-6-8-28(9-7-27)15(30)4-5-29-17(14-2-3-14)16(20)18(25-29)19(21,22)23/h10-11,14H,2-9,12H2,1H3.
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 489.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19562052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).