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

C16H20BrF3N6O3S — CID 19479065

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)c(C)n1
InChIInChI=1S/C16H20BrF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)22-23(13)3/h9H,4-8H2,1-3H3
InChIKeyXSTJFGMUVOLKPO-UHFFFAOYSA-N
MW513.34 g/mol
LogP1.87
Rot. Bonds4

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

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19479065) has the molecular formula C16H20BrF3N6O3S and a molecular weight of 513.34 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19479065
Molecular FormulaC16H20BrF3N6O3S
Molecular Weight513.34 g/mol
Exact Mass512.05
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)c(C)n1
InChIInChI=1S/C16H20BrF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)22-23(13)3/h9H,4-8H2,1-3H3
InChIKeyXSTJFGMUVOLKPO-UHFFFAOYSA-N
XLogP1.87
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 51.87
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-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19479065) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3c(Br)c(C(F)(F)F)nn3C)CC2)c(C)n1.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is XSTJFGMUVOLKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N6O3S/c1-4-25-9-11(10(2)21-25)30(28,29)26-7-5-24(6-8-26)15(27)13-12(17)14(16(18,19)20)22-23(13)3/h9H,4-8H2,1-3H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 513.34 g/mol, XLogP of 1.87, 4 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-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19479065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).