sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate

C20H16F3N2NaO2S — CID 174479877

IUPACsodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate
SMILESC=CC(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1)S(=O)[O-].[Na+]
InChIInChI=1S/C20H17F3N2O2S.Na/c1-3-18(28(26)27)15-8-10-16(11-9-15)25-17(12-19(24-25)20(21,22)23)14-6-4-13(2)5-7-14;/h3-12,18H,1H2,2H3,(H,26,27);/q;+1/p-1
InChIKeyXLCHIEKCSGSBNN-UHFFFAOYSA-M
MW428.41 g/mol
LogP1.98
Rot. Bonds5

About sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate

sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate (PubChem CID 174479877) has the molecular formula C20H16F3N2NaO2S and a molecular weight of 428.41 g/mol. Its IUPAC name is sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate.

Molecular Properties

Compound Namesodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate
PubChem CID174479877
Molecular FormulaC20H16F3N2NaO2S
Molecular Weight428.41 g/mol
Exact Mass428.08
IUPAC Namesodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate
SMILESC=CC(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1)S(=O)[O-].[Na+]
InChIInChI=1S/C20H17F3N2O2S.Na/c1-3-18(28(26)27)15-8-10-16(11-9-15)25-17(12-19(24-25)20(21,22)23)14-6-4-13(2)5-7-14;/h3-12,18H,1H2,2H3,(H,26,27);/q;+1/p-1
InChIKeyXLCHIEKCSGSBNN-UHFFFAOYSA-M
XLogP1.98
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate?
The IUPAC name of sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate (CID 174479877) is sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate.
What is the SMILES notation for sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate?
The canonical SMILES for sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate is C=CC(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1)S(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate?
The InChIKey is XLCHIEKCSGSBNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F3N2O2S.Na/c1-3-18(28(26)27)15-8-10-16(11-9-15)25-17(12-19(24-25)20(21,22)23)14-6-4-13(2)5-7-14;/h3-12,18H,1H2,2H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate?
sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate has a molecular weight of 428.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]prop-2-ene-1-sulfinate is sourced from PubChem (CID 174479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).