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

C17H20BrF3N6O3S — CID 19527561

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cn1
InChIInChI=1S/C17H20BrF3N6O3S/c1-24-9-12(8-22-24)31(29,30)26-6-4-25(5-7-26)13(28)10-27-15(11-2-3-11)14(18)16(23-27)17(19,20)21/h8-9,11H,2-7,10H2,1H3
InChIKeyHVILDVFTBHBIQR-UHFFFAOYSA-N
MW525.35 g/mol
LogP1.81
Rot. Bonds5

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

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527561) has the molecular formula C17H20BrF3N6O3S and a molecular weight of 525.35 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527561
Molecular FormulaC17H20BrF3N6O3S
Molecular Weight525.35 g/mol
Exact Mass524.05
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cn1
InChIInChI=1S/C17H20BrF3N6O3S/c1-24-9-12(8-22-24)31(29,30)26-6-4-25(5-7-26)13(28)10-27-15(11-2-3-11)14(18)16(23-27)17(19,20)21/h8-9,11H,2-7,10H2,1H3
InChIKeyHVILDVFTBHBIQR-UHFFFAOYSA-N
XLogP1.81
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527561) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cn1cc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cn1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HVILDVFTBHBIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N6O3S/c1-24-9-12(8-22-24)31(29,30)26-6-4-25(5-7-26)13(28)10-27-15(11-2-3-11)14(18)16(23-27)17(19,20)21/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 525.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).