6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid

C17H16F5N3O2S — CID 88629709

IUPAC6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
SMILESCc1ccnn1C(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)S)c1CC(C)C
InChIInChI=1S/C17H16F5N3O2S/c1-7(2)6-9-10(15(26)25-8(3)4-5-23-25)12(14(18)19)24-13(17(20,21)22)11(9)16(27)28/h4-5,7,14H,6H2,1-3H3,(H,27,28)
InChIKeyABFSRICWWJQZIO-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.50
Rot. Bonds5

About 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid

6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid (PubChem CID 88629709) has the molecular formula C17H16F5N3O2S and a molecular weight of 421.39 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Name6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
PubChem CID88629709
Molecular FormulaC17H16F5N3O2S
Molecular Weight421.39 g/mol
Exact Mass421.09
IUPAC Name6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
SMILESCc1ccnn1C(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)S)c1CC(C)C
InChIInChI=1S/C17H16F5N3O2S/c1-7(2)6-9-10(15(26)25-8(3)4-5-23-25)12(14(18)19)24-13(17(20,21)22)11(9)16(27)28/h4-5,7,14H,6H2,1-3H3,(H,27,28)
InChIKeyABFSRICWWJQZIO-UHFFFAOYSA-N
XLogP4.50
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
The IUPAC name of 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid (CID 88629709) is 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid.
What is the SMILES notation for 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
The canonical SMILES for 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid is Cc1ccnn1C(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)S)c1CC(C)C.
What is the InChIKey of 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
The InChIKey is ABFSRICWWJQZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O2S/c1-7(2)6-9-10(15(26)25-8(3)4-5-23-25)12(14(18)19)24-13(17(20,21)22)11(9)16(27)28/h4-5,7,14H,6H2,1-3H3,(H,27,28).
What are the key properties of 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid?
6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid has a molecular weight of 421.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-(2-methylpropyl)-5-(5-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid is sourced from PubChem (CID 88629709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).