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

C18H22BrF3N6O3S — CID 19527563

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cnn1C
InChIInChI=1S/C18H22BrF3N6O3S/c1-11-13(9-23-25(11)2)32(30,31)27-7-5-26(6-8-27)14(29)10-28-16(12-3-4-12)15(19)17(24-28)18(20,21)22/h9,12H,3-8,10H2,1-2H3
InChIKeyXZNDAHWQSVWRCZ-UHFFFAOYSA-N
MW539.38 g/mol
LogP2.12
Rot. Bonds5

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

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527563) has the molecular formula C18H22BrF3N6O3S and a molecular weight of 539.38 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527563
Molecular FormulaC18H22BrF3N6O3S
Molecular Weight539.38 g/mol
Exact Mass538.06
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cnn1C
InChIInChI=1S/C18H22BrF3N6O3S/c1-11-13(9-23-25(11)2)32(30,31)27-7-5-26(6-8-27)14(29)10-28-16(12-3-4-12)15(19)17(24-28)18(20,21)22/h9,12H,3-8,10H2,1-2H3
InChIKeyXZNDAHWQSVWRCZ-UHFFFAOYSA-N
XLogP2.12
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 52.12
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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527563) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C3CC3)CC2)cnn1C.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XZNDAHWQSVWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N6O3S/c1-11-13(9-23-25(11)2)32(30,31)27-7-5-26(6-8-27)14(29)10-28-16(12-3-4-12)15(19)17(24-28)18(20,21)22/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 539.38 g/mol, XLogP of 2.12, 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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).