3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one

C13H9ClF3N3O3 — CID 135716095

IUPAC3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(=O)o1
InChIInChI=1S/C13H9ClF3N3O3/c1-6-2-10(21)8(12(22)23-6)5-19-20-11-9(14)3-7(4-18-11)13(15,16)17/h2-5,21H,1H3,(H,18,20)/b19-5+
InChIKeyRAQMTZYPCANKPN-PTXOJBNSSA-N
MW347.68 g/mol
LogP3.17
Rot. Bonds3

About 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135716095) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135716095
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(=O)o1
InChIInChI=1S/C13H9ClF3N3O3/c1-6-2-10(21)8(12(22)23-6)5-19-20-11-9(14)3-7(4-18-11)13(15,16)17/h2-5,21H,1H3,(H,18,20)/b19-5+
InChIKeyRAQMTZYPCANKPN-PTXOJBNSSA-N
XLogP3.17
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]amino}methylene)pentane-2,4-dione
CID 135408420
4-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}-4-oxo-2-butenoic acid
CID 5898292
(Z)-3-(((5-chloropyridin-2-yl)amino)methylene)-6-methyl-2H-pyran-2,4(3H)-dione
CID 135488657
Ethyl 3-{2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}-3-iminopropanoate
CID 16195216
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135521129
4-[2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid
CID 3699355
Ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylhydrazinylidene]propanoate
CID 3763979
5-({2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazino}methylene)-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 135534058
(Z)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 136277701
2,3-Dichloro-4-{2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazono}-2-butenoic acid
CID 1489605
2-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazono}acetic acid
CID 5166144
(E,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid
CID 5525189

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one (CID 135716095) is 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(=O)o1.
What is the InChIKey of 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is RAQMTZYPCANKPN-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c1-6-2-10(21)8(12(22)23-6)5-19-20-11-9(14)3-7(4-18-11)13(15,16)17/h2-5,21H,1H3,(H,18,20)/b19-5+.
What are the key properties of 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 347.68 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135716095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).