2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C18H24BrF3N6O — CID 4771668

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)c1C
InChIInChI=1S/C18H24BrF3N6O/c1-4-27-12(2)14(9-23-27)10-25-5-7-26(8-6-25)15(29)11-28-13(3)16(19)17(24-28)18(20,21)22/h9H,4-8,10-11H2,1-3H3
InChIKeyQJHWTDUKLYOWRB-UHFFFAOYSA-N
MW477.33 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 4771668) has the molecular formula C18H24BrF3N6O and a molecular weight of 477.33 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID4771668
Molecular FormulaC18H24BrF3N6O
Molecular Weight477.33 g/mol
Exact Mass476.11
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)c1C
InChIInChI=1S/C18H24BrF3N6O/c1-4-27-12(2)14(9-23-27)10-25-5-7-26(8-6-25)15(29)11-28-13(3)16(19)17(24-28)18(20,21)22/h9H,4-8,10-11H2,1-3H3
InChIKeyQJHWTDUKLYOWRB-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 4771668) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is CCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)c1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QJHWTDUKLYOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N6O/c1-4-27-12(2)14(9-23-27)10-25-5-7-26(8-6-25)15(29)11-28-13(3)16(19)17(24-28)18(20,21)22/h9H,4-8,10-11H2,1-3H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 477.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4771668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).