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

C23H21F3N2O4S — CID 174393452

IUPAC[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
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)
InChIKeyNUFVDYVVAPTLMD-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.85
Rot. Bonds8

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

[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid (PubChem CID 174393452) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
PubChem CID174393452
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
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)
InChIKeyNUFVDYVVAPTLMD-UHFFFAOYSA-N
XLogP4.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]methanesulfinic acid?
The IUPAC name of [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid (CID 174393452) is [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid 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]methanesulfinic acid?
The InChIKey is NUFVDYVVAPTLMD-UHFFFAOYSA-N. 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).
What are the key properties of [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid?
[2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid has a molecular weight of 478.49 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174393452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).