4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid

C11H9ClF3N3O3 — CID 3699355

IUPAC4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid
SMILESCN(NC(=O)C=CC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3N3O3/c1-18(17-8(19)2-3-9(20)21)10-7(12)4-6(5-16-10)11(13,14)15/h2-5H,1H3,(H,17,19)(H,20,21)
InChIKeyUEGNBVXJPZMWGN-UHFFFAOYSA-N
MW323.66 g/mol
LogP1.86
Rot. Bonds4

About 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid

4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 3699355) has the molecular formula C11H9ClF3N3O3 and a molecular weight of 323.66 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid
PubChem CID3699355
Molecular FormulaC11H9ClF3N3O3
Molecular Weight323.66 g/mol
Exact Mass323.03
IUPAC Name4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid
SMILESCN(NC(=O)C=CC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3N3O3/c1-18(17-8(19)2-3-9(20)21)10-7(12)4-6(5-16-10)11(13,14)15/h2-5H,1H3,(H,17,19)(H,20,21)
InChIKeyUEGNBVXJPZMWGN-UHFFFAOYSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid (CID 3699355) is 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid is CN(NC(=O)C=CC(=O)O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is UEGNBVXJPZMWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3/c1-18(17-8(19)2-3-9(20)21)10-7(12)4-6(5-16-10)11(13,14)15/h2-5H,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid?
4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 323.66 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3699355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).