1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate

C8H4F3N4O2S- — CID 174207588

IUPAC1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate
SMILESO=S([O-])c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C8H5F3N4O2S/c9-8(10,11)6-1-7(13-4-12-6)15-3-5(2-14-15)18(16)17/h1-4H,(H,16,17)/p-1
InChIKeyMNASHWKTTZEZRT-UHFFFAOYSA-M
MW277.21 g/mol
LogP0.92
Rot. Bonds2

About 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate

1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate (PubChem CID 174207588) has the molecular formula C8H4F3N4O2S- and a molecular weight of 277.21 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate
PubChem CID174207588
Molecular FormulaC8H4F3N4O2S-
Molecular Weight277.21 g/mol
Exact Mass277.00
IUPAC Name1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate
SMILESO=S([O-])c1cnn(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C8H5F3N4O2S/c9-8(10,11)6-1-7(13-4-12-6)15-3-5(2-14-15)18(16)17/h1-4H,(H,16,17)/p-1
InChIKeyMNASHWKTTZEZRT-UHFFFAOYSA-M
XLogP0.92
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate?
The IUPAC name of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate (CID 174207588) is 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate.
What is the SMILES notation for 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate?
The canonical SMILES for 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate is O=S([O-])c1cnn(-c2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate?
The InChIKey is MNASHWKTTZEZRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3N4O2S/c9-8(10,11)6-1-7(13-4-12-6)15-3-5(2-14-15)18(16)17/h1-4H,(H,16,17)/p-1.
What are the key properties of 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate?
1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate has a molecular weight of 277.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-sulfinate is sourced from PubChem (CID 174207588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).