3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

C9H10BrF3N2O2S — CID 54861403

IUPAC3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC1(n2ncc(Br)c2C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H10BrF3N2O2S/c1-8(2-3-18(16,17)5-8)15-7(9(11,12)13)6(10)4-14-15/h4H,2-3,5H2,1H3
InChIKeyVCSVGROWHXRPAI-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.20
Rot. Bonds1

About 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 54861403) has the molecular formula C9H10BrF3N2O2S and a molecular weight of 347.16 g/mol. Its IUPAC name is 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
PubChem CID54861403
Molecular FormulaC9H10BrF3N2O2S
Molecular Weight347.16 g/mol
Exact Mass345.96
IUPAC Name3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC1(n2ncc(Br)c2C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H10BrF3N2O2S/c1-8(2-3-18(16,17)5-8)15-7(9(11,12)13)6(10)4-14-15/h4H,2-3,5H2,1H3
InChIKeyVCSVGROWHXRPAI-UHFFFAOYSA-N
XLogP2.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (CID 54861403) is 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is CC1(n2ncc(Br)c2C(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is VCSVGROWHXRPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2S/c1-8(2-3-18(16,17)5-8)15-7(9(11,12)13)6(10)4-14-15/h4H,2-3,5H2,1H3.
What are the key properties of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 347.16 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 54861403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).