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

C15H18BrF3N6O3S — CID 19479064

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)cnn1C
InChIInChI=1S/C15H18BrF3N6O3S/c1-9-10(8-20-22(9)2)29(27,28)25-6-4-24(5-7-25)14(26)12-11(16)13(15(17,18)19)21-23(12)3/h8H,4-7H2,1-3H3
InChIKeyZGGUKIARXCHLAE-UHFFFAOYSA-N
MW499.31 g/mol
LogP1.39
Rot. Bonds3

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

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19479064) has the molecular formula C15H18BrF3N6O3S and a molecular weight of 499.31 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19479064
Molecular FormulaC15H18BrF3N6O3S
Molecular Weight499.31 g/mol
Exact Mass498.03
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)cnn1C
InChIInChI=1S/C15H18BrF3N6O3S/c1-9-10(8-20-22(9)2)29(27,28)25-6-4-24(5-7-25)14(26)12-11(16)13(15(17,18)19)21-23(12)3/h8H,4-7H2,1-3H3
InChIKeyZGGUKIARXCHLAE-UHFFFAOYSA-N
XLogP1.39
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 51.39
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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19479064) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cc1c(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)cnn1C.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ZGGUKIARXCHLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N6O3S/c1-9-10(8-20-22(9)2)29(27,28)25-6-4-24(5-7-25)14(26)12-11(16)13(15(17,18)19)21-23(12)3/h8H,4-7H2,1-3H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 499.31 g/mol, XLogP of 1.39, 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-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19479064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).