ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate

C11H16F2N4O2 — CID 135044340

IUPACethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N(C)C)c1cnn(C)c1
InChIInChI=1S/C11H16F2N4O2/c1-5-19-10(18)11(12,13)9(15-16(2)3)8-6-14-17(4)7-8/h6-7H,5H2,1-4H3/b15-9+
InChIKeyIQMAOFKSLJNTTB-OQLLNIDSSA-N
MW274.27 g/mol
LogP0.88
Rot. Bonds5

About ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate

ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 135044340) has the molecular formula C11H16F2N4O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID135044340
Molecular FormulaC11H16F2N4O2
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Nameethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N(C)C)c1cnn(C)c1
InChIInChI=1S/C11H16F2N4O2/c1-5-19-10(18)11(12,13)9(15-16(2)3)8-6-14-17(4)7-8/h6-7H,5H2,1-4H3/b15-9+
InChIKeyIQMAOFKSLJNTTB-OQLLNIDSSA-N
XLogP0.88
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate 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

3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 7017681
Ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-4,4,4-trifluorobutanoate
CID 134439409
Tert-butyl 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
CID 135343322
tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
CID 140921395
ethyl (2R)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate
CID 168907407
4-(3-Methoxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 168907610
ethyl (2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate
CID 168907708
Ethyl 2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoate
CID 168907749
4-(3-Methoxy-2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 168907771
(2R)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
CID 169711739
(2S)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
CID 169720733
2-Methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
CID 169720734

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate (CID 135044340) is ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate is CCOC(=O)C(F)(F)/C(=N/N(C)C)c1cnn(C)c1.
What is the InChIKey of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is IQMAOFKSLJNTTB-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H16F2N4O2/c1-5-19-10(18)11(12,13)9(15-16(2)3)8-6-14-17(4)7-8/h6-7H,5H2,1-4H3/b15-9+.
What are the key properties of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate?
ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 274.27 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 135044340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).