3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one

C21H22BrF5N4O — CID 19562039

IUPAC3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C21H22BrF5N4O/c22-17-19(13-4-5-13)31(28-20(17)21(25,26)27)7-6-16(32)30-10-8-29(9-11-30)12-14-2-1-3-15(23)18(14)24/h1-3,13H,4-12H2
InChIKeyKOHLOJAUGHTBNK-UHFFFAOYSA-N
MW521.33 g/mol
LogP4.55
Rot. Bonds6

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19562039) has the molecular formula C21H22BrF5N4O and a molecular weight of 521.33 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID19562039
Molecular FormulaC21H22BrF5N4O
Molecular Weight521.33 g/mol
Exact Mass520.09
IUPAC Name3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C21H22BrF5N4O/c22-17-19(13-4-5-13)31(28-20(17)21(25,26)27)7-6-16(32)30-10-8-29(9-11-30)12-14-2-1-3-15(23)18(14)24/h1-3,13H,4-12H2
InChIKeyKOHLOJAUGHTBNK-UHFFFAOYSA-N
XLogP4.55
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.33
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19562037
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
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-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527548
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560523
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35294439
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 35294404
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 19558464
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-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19556334

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one (CID 19562039) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is KOHLOJAUGHTBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF5N4O/c22-17-19(13-4-5-13)31(28-20(17)21(25,26)27)7-6-16(32)30-10-8-29(9-11-30)12-14-2-1-3-15(23)18(14)24/h1-3,13H,4-12H2.
What are the key properties of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one?
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 521.33 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19562039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).