S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate

C17H16F6N4OS — CID 171806557

IUPACS-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate
SMILESCC(C)c1nn(C(=O)SCC(F)(F)C(F)(F)F)c(/N=C\N)c1-c1ccc(F)cc1
InChIInChI=1S/C17H16F6N4OS/c1-9(2)13-12(10-3-5-11(18)6-4-10)14(25-8-24)27(26-13)15(28)29-7-16(19,20)17(21,22)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25)
InChIKeyZUAOUHRHNCEIJS-UHFFFAOYSA-N
MW438.40 g/mol
LogP5.33
Rot. Bonds5

About S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate

S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate (PubChem CID 171806557) has the molecular formula C17H16F6N4OS and a molecular weight of 438.40 g/mol. Its IUPAC name is S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate.

Molecular Properties

Compound NameS-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate
PubChem CID171806557
Molecular FormulaC17H16F6N4OS
Molecular Weight438.40 g/mol
Exact Mass438.09
IUPAC NameS-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate
SMILESCC(C)c1nn(C(=O)SCC(F)(F)C(F)(F)F)c(/N=C\N)c1-c1ccc(F)cc1
InChIInChI=1S/C17H16F6N4OS/c1-9(2)13-12(10-3-5-11(18)6-4-10)14(25-8-24)27(26-13)15(28)29-7-16(19,20)17(21,22)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25)
InChIKeyZUAOUHRHNCEIJS-UHFFFAOYSA-N
XLogP5.33
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl 5-amino-3-methyl-4-phenylpyrazole-1-carbothioate
CID 13835021
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)-7-methylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949738
8-(2-fluorophenyl)-7-methyl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806549
2-(cyclopropylmethylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806553
prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
CID 171806554
7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806559
2-(2-chloroprop-2-enylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806564
2-cyclohexylsulfanyl-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806565
2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806574
1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806578
7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806639
8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806646

Frequently Asked Questions

What is the IUPAC name of S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate?
The IUPAC name of S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate (CID 171806557) is S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate.
What is the SMILES notation for S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate?
The canonical SMILES for S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate is CC(C)c1nn(C(=O)SCC(F)(F)C(F)(F)F)c(/N=C\N)c1-c1ccc(F)cc1.
What is the InChIKey of S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate?
The InChIKey is ZUAOUHRHNCEIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4OS/c1-9(2)13-12(10-3-5-11(18)6-4-10)14(25-8-24)27(26-13)15(28)29-7-16(19,20)17(21,22)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25).
What are the key properties of S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate?
S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate has a molecular weight of 438.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate is sourced from PubChem (CID 171806557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).