2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

C14H15F3N4O4S — CID 118538258

IUPAC2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCN1N=C(c2ccc(S(C)(=O)=NC(=O)C(F)(F)F)cc2)C(C)(NO)C1=O
InChIInChI=1S/C14H15F3N4O4S/c1-13(20-24)10(18-21(2)12(13)23)8-4-6-9(7-5-8)26(3,25)19-11(22)14(15,16)17/h4-7,20,24H,1-3H3
InChIKeyJLJGACXWTARMKZ-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.15
Rot. Bonds3

About 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (PubChem CID 118538258) has the molecular formula C14H15F3N4O4S and a molecular weight of 392.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
PubChem CID118538258
Molecular FormulaC14H15F3N4O4S
Molecular Weight392.36 g/mol
Exact Mass392.08
IUPAC Name2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCN1N=C(c2ccc(S(C)(=O)=NC(=O)C(F)(F)F)cc2)C(C)(NO)C1=O
InChIInChI=1S/C14H15F3N4O4S/c1-13(20-24)10(18-21(2)12(13)23)8-4-6-9(7-5-8)26(3,25)19-11(22)14(15,16)17/h4-7,20,24H,1-3H3
InChIKeyJLJGACXWTARMKZ-UHFFFAOYSA-N
XLogP1.15
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (CID 118538258) is 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is CN1N=C(c2ccc(S(C)(=O)=NC(=O)C(F)(F)F)cc2)C(C)(NO)C1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is JLJGACXWTARMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4S/c1-13(20-24)10(18-21(2)12(13)23)8-4-6-9(7-5-8)26(3,25)19-11(22)14(15,16)17/h4-7,20,24H,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 392.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[4-[4-(hydroxyamino)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 118538258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).