[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate

C23H20F3N2O4S- — CID 174393451

IUPAC[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESCn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2CS(=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C23H21F3N2O4S/c1-28-22(32-12-14-5-3-2-4-6-14)19(20(27-28)15-7-8-15)21(29)18-10-9-17(23(24,25)26)11-16(18)13-33(30)31/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,30,31)/p-1
InChIKeyNUFVDYVVAPTLMD-UHFFFAOYSA-M
MW477.48 g/mol
LogP4.51
Rot. Bonds8

About [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate

[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174393451) has the molecular formula C23H20F3N2O4S- and a molecular weight of 477.48 g/mol. Its IUPAC name is [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID174393451
Molecular FormulaC23H20F3N2O4S-
Molecular Weight477.48 g/mol
Exact Mass477.11
IUPAC Name[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESCn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2CS(=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C23H21F3N2O4S/c1-28-22(32-12-14-5-3-2-4-6-14)19(20(27-28)15-7-8-15)21(29)18-10-9-17(23(24,25)26)11-16(18)13-33(30)31/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,30,31)/p-1
InChIKeyNUFVDYVVAPTLMD-UHFFFAOYSA-M
XLogP4.51
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate (CID 174393451) is [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate is Cn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2CS(=O)[O-])c1OCc1ccccc1.
What is the InChIKey of [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is NUFVDYVVAPTLMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21F3N2O4S/c1-28-22(32-12-14-5-3-2-4-6-14)19(20(27-28)15-7-8-15)21(29)18-10-9-17(23(24,25)26)11-16(18)13-33(30)31/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,30,31)/p-1.
What are the key properties of [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate?
[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 477.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174393451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).