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

C16H22BrF3N4O — CID 35294398

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC1
InChIInChI=1S/C16H22BrF3N4O/c1-2-5-22-6-8-23(9-7-22)12(25)10-24-14(11-3-4-11)13(17)15(21-24)16(18,19)20/h11H,2-10H2,1H3
InChIKeySKKVWLPXIPXRQJ-UHFFFAOYSA-N
MW423.28 g/mol
LogP3.10
Rot. Bonds5

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

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone (PubChem CID 35294398) has the molecular formula C16H22BrF3N4O and a molecular weight of 423.28 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone
PubChem CID35294398
Molecular FormulaC16H22BrF3N4O
Molecular Weight423.28 g/mol
Exact Mass422.09
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)CC1
InChIInChI=1S/C16H22BrF3N4O/c1-2-5-22-6-8-23(9-7-22)12(25)10-24-14(11-3-4-11)13(17)15(21-24)16(18,19)20/h11H,2-10H2,1H3
InChIKeySKKVWLPXIPXRQJ-UHFFFAOYSA-N
XLogP3.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.10
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-methylpiperazin-1-yl)ethanone
CID 35294393
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-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-methylpiperidine
CID 2861566
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4769562
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
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-cyclohexylacetamide
CID 4769408

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone (CID 35294398) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone is CCCN1CCN(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-propylpiperazin-1-yl)ethanone?
The InChIKey is SKKVWLPXIPXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N4O/c1-2-5-22-6-8-23(9-7-22)12(25)10-24-14(11-3-4-11)13(17)15(21-24)16(18,19)20/h11H,2-10H2,1H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone has a molecular weight of 423.28 g/mol, XLogP of 3.10, 5 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-propylpiperazin-1-yl)ethanone is sourced from PubChem (CID 35294398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).