2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone

C18H18BrF3N4O3 — CID 24811079

IUPAC2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H18BrF3N4O3/c1-24-10-14(19)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)29-18(20,21)22/h2-5,10H,6-9,11H2,1H3
InChIKeyRVWHJEXFBMRDTL-UHFFFAOYSA-N
MW475.27 g/mol
LogP2.72
Rot. Bonds5

About 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone

2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 24811079) has the molecular formula C18H18BrF3N4O3 and a molecular weight of 475.27 g/mol. Its IUPAC name is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID24811079
Molecular FormulaC18H18BrF3N4O3
Molecular Weight475.27 g/mol
Exact Mass474.05
IUPAC Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H18BrF3N4O3/c1-24-10-14(19)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)29-18(20,21)22/h2-5,10H,6-9,11H2,1H3
InChIKeyRVWHJEXFBMRDTL-UHFFFAOYSA-N
XLogP2.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone (CID 24811079) is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone is Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is RVWHJEXFBMRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O3/c1-24-10-14(19)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)29-18(20,21)22/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone?
2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 475.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 24811079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).