2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one

C16H16F3N3O4S — CID 136879597

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-10-14(15(23)22(21-10)12-6-7-27(24,25)9-12)8-20-11-2-4-13(5-3-11)26-16(17,18)19/h2-5,8,12,21H,6-7,9H2,1H3/b20-8+/t12-/m1/s1
InChIKeyWDTKDFSGSCRBIN-RVQTXVGNSA-N
MW403.38 g/mol
LogP2.49
Rot. Bonds4

About 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one

2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one (PubChem CID 136879597) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
PubChem CID136879597
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O4S/c1-10-14(15(23)22(21-10)12-6-7-27(24,25)9-12)8-20-11-2-4-13(5-3-11)26-16(17,18)19/h2-5,8,12,21H,6-7,9H2,1H3/b20-8+/t12-/m1/s1
InChIKeyWDTKDFSGSCRBIN-RVQTXVGNSA-N
XLogP2.49
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 135649314
2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933744
4-[(3-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135649319
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135653586
4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135924784
4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 103994819
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52995656
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 136718387
5-[(3,5-dimethoxyphenyl)iminomethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792462
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one (CID 136879597) is 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one?
The InChIKey is WDTKDFSGSCRBIN-RVQTXVGNSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-10-14(15(23)22(21-10)12-6-7-27(24,25)9-12)8-20-11-2-4-13(5-3-11)26-16(17,18)19/h2-5,8,12,21H,6-7,9H2,1H3/b20-8+/t12-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one?
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one has a molecular weight of 403.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136879597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).