[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C14H16BrF3N6O3S — CID 19479062

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)cn1
InChIInChI=1S/C14H16BrF3N6O3S/c1-21-8-9(7-19-21)28(26,27)24-5-3-23(4-6-24)13(25)11-10(15)12(14(16,17)18)20-22(11)2/h7-8H,3-6H2,1-2H3
InChIKeyVXSWSROAILFNEW-UHFFFAOYSA-N
MW485.29 g/mol
LogP1.08
Rot. Bonds3

About [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19479062) has the molecular formula C14H16BrF3N6O3S and a molecular weight of 485.29 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19479062
Molecular FormulaC14H16BrF3N6O3S
Molecular Weight485.29 g/mol
Exact Mass484.01
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)cn1
InChIInChI=1S/C14H16BrF3N6O3S/c1-21-8-9(7-19-21)28(26,27)24-5-3-23(4-6-24)13(25)11-10(15)12(14(16,17)18)20-22(11)2/h7-8H,3-6H2,1-2H3
InChIKeyVXSWSROAILFNEW-UHFFFAOYSA-N
XLogP1.08
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19479062) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)cn1.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VXSWSROAILFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O3S/c1-21-8-9(7-19-21)28(26,27)24-5-3-23(4-6-24)13(25)11-10(15)12(14(16,17)18)20-22(11)2/h7-8H,3-6H2,1-2H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 485.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19479062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).