2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C14H18BrF3N4O — CID 35294393

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC1
InChIInChI=1S/C14H18BrF3N4O/c1-20-4-6-21(7-5-20)10(23)8-22-12(9-2-3-9)11(15)13(19-22)14(16,17)18/h9H,2-8H2,1H3
InChIKeyOBJVBGBAUCPMCV-UHFFFAOYSA-N
MW395.22 g/mol
LogP2.32
Rot. Bonds3

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 35294393) has the molecular formula C14H18BrF3N4O and a molecular weight of 395.22 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID35294393
Molecular FormulaC14H18BrF3N4O
Molecular Weight395.22 g/mol
Exact Mass394.06
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC1
InChIInChI=1S/C14H18BrF3N4O/c1-20-4-6-21(7-5-20)10(23)8-22-12(9-2-3-9)11(15)13(19-22)14(16,17)18/h9H,2-8H2,1H3
InChIKeyOBJVBGBAUCPMCV-UHFFFAOYSA-N
XLogP2.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
1-(Azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 1101549
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 35294126
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone
CID 35294398
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-propylpiperazin-1-yl)propan-1-one
CID 35524571
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 1129743
1-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-methylpiperidine
CID 2861566
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)propan-1-one
CID 4768146
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 3437189
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide
CID 4769291

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 35294393) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OBJVBGBAUCPMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N4O/c1-20-4-6-21(7-5-20)10(23)8-22-12(9-2-3-9)11(15)13(19-22)14(16,17)18/h9H,2-8H2,1H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 395.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 35294393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).