ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate

C16H15F3N4O2S — CID 91415431

IUPACethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate
SMILES[C-]#[N+]c1ccc(NC(=S)C2(C)CC(C(=O)OCC)N=N2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O2S/c1-4-25-13(24)12-8-15(2,23-22-12)14(26)21-9-5-6-11(20-3)10(7-9)16(17,18)19/h5-7,12H,4,8H2,1-2H3,(H,21,26)
InChIKeyIQQJPPDTTYELMQ-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.54
Rot. Bonds4

About ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate

ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 91415431) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID91415431
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Nameethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate
SMILES[C-]#[N+]c1ccc(NC(=S)C2(C)CC(C(=O)OCC)N=N2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O2S/c1-4-25-13(24)12-8-15(2,23-22-12)14(26)21-9-5-6-11(20-3)10(7-9)16(17,18)19/h5-7,12H,4,8H2,1-2H3,(H,21,26)
InChIKeyIQQJPPDTTYELMQ-UHFFFAOYSA-N
XLogP4.54
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 90994022
3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide;3-ethyl-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide;methane
CID 162224796
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-propyl-1,4-dihydropyrazole-5-carboxamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-propyl-3,4-dihydropyrazole-5-carboxamide
CID 158284199
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855252
(2S,3R,5S)-5-hydroxy-3-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 58746026
3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855244
N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
CID 59855264
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate (CID 91415431) is ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate is [C-]#[N+]c1ccc(NC(=S)C2(C)CC(C(=O)OCC)N=N2)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is IQQJPPDTTYELMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-4-25-13(24)12-8-15(2,23-22-12)14(26)21-9-5-6-11(20-3)10(7-9)16(17,18)19/h5-7,12H,4,8H2,1-2H3,(H,21,26).
What are the key properties of ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate?
ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamothioyl]-5-methyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 91415431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).