dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate

C13H13ClF3N3O4 — CID 2765144

IUPACdimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)=NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3N3O4/c1-23-10(21)4-8(5-11(22)24-2)19-20-12-9(14)3-7(6-18-12)13(15,16)17/h3,6H,4-5H2,1-2H3,(H,18,20)
InChIKeyJMHGXHNNGPJHEQ-UHFFFAOYSA-N
MW367.71 g/mol
LogP2.65
Rot. Bonds6

About dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate

dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate (PubChem CID 2765144) has the molecular formula C13H13ClF3N3O4 and a molecular weight of 367.71 g/mol. Its IUPAC name is dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate
PubChem CID2765144
Molecular FormulaC13H13ClF3N3O4
Molecular Weight367.71 g/mol
Exact Mass367.05
IUPAC Namedimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)=NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3N3O4/c1-23-10(21)4-8(5-11(22)24-2)19-20-12-9(14)3-7(6-18-12)13(15,16)17/h3,6H,4-5H2,1-2H3,(H,18,20)
InChIKeyJMHGXHNNGPJHEQ-UHFFFAOYSA-N
XLogP2.65
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate 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 dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate?
The IUPAC name of dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate (CID 2765144) is dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate.
What is the SMILES notation for dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate?
The canonical SMILES for dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate is COC(=O)CC(CC(=O)OC)=NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate?
The InChIKey is JMHGXHNNGPJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O4/c1-23-10(21)4-8(5-11(22)24-2)19-20-12-9(14)3-7(6-18-12)13(15,16)17/h3,6H,4-5H2,1-2H3,(H,18,20).
What are the key properties of dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate?
dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate has a molecular weight of 367.71 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]pentanedioate is sourced from PubChem (CID 2765144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).