[4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate

C9H6F3N4O2S- — CID 174962784

IUPAC[4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nc(-n2cccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N4O2S/c10-9(11,12)6-4-8(16-3-1-2-13-16)15-7(14-6)5-19(17)18/h1-4H,5H2,(H,17,18)/p-1
InChIKeyPOUOOZPHTOOTMH-UHFFFAOYSA-M
MW291.23 g/mol
LogP1.06
Rot. Bonds3

About [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate

[4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (PubChem CID 174962784) has the molecular formula C9H6F3N4O2S- and a molecular weight of 291.23 g/mol. Its IUPAC name is [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
PubChem CID174962784
Molecular FormulaC9H6F3N4O2S-
Molecular Weight291.23 g/mol
Exact Mass291.02
IUPAC Name[4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
SMILESO=S([O-])Cc1nc(-n2cccn2)cc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N4O2S/c10-9(11,12)6-4-8(16-3-1-2-13-16)15-7(14-6)5-19(17)18/h1-4H,5H2,(H,17,18)/p-1
InChIKeyPOUOOZPHTOOTMH-UHFFFAOYSA-M
XLogP1.06
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate 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 [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate (CID 174962784) is [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is O=S([O-])Cc1nc(-n2cccn2)cc(C(F)(F)F)n1.
What is the InChIKey of [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
The InChIKey is POUOOZPHTOOTMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3N4O2S/c10-9(11,12)6-4-8(16-3-1-2-13-16)15-7(14-6)5-19(17)18/h1-4H,5H2,(H,17,18)/p-1.
What are the key properties of [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate?
[4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate has a molecular weight of 291.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 174962784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).