methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate

C11H8F3N3O2S — CID 70472222

IUPACmethyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ncccc2C(F)(F)F)[nH][nH]c1=S
InChIInChI=1S/C11H8F3N3O2S/c1-19-10(18)6-8(16-17-9(6)20)7-5(11(12,13)14)3-2-4-15-7/h2-4H,1H3,(H2,16,17,20)
InChIKeyZBMNADGGIHBPRM-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.94
Rot. Bonds2

About methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate

methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate (PubChem CID 70472222) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate
PubChem CID70472222
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ncccc2C(F)(F)F)[nH][nH]c1=S
InChIInChI=1S/C11H8F3N3O2S/c1-19-10(18)6-8(16-17-9(6)20)7-5(11(12,13)14)3-2-4-15-7/h2-4H,1H3,(H2,16,17,20)
InChIKeyZBMNADGGIHBPRM-UHFFFAOYSA-N
XLogP2.94
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate (CID 70472222) is methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate is COC(=O)c1c(-c2ncccc2C(F)(F)F)[nH][nH]c1=S.
What is the InChIKey of methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate?
The InChIKey is ZBMNADGGIHBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-19-10(18)6-8(16-17-9(6)20)7-5(11(12,13)14)3-2-4-15-7/h2-4H,1H3,(H2,16,17,20).
What are the key properties of methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate?
methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-sulfanylidene-5-[3-(trifluoromethyl)-2-pyridinyl]-1,2-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 70472222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).