methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate

C16H15F3N2O3 — CID 66701528

IUPACmethyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(=C1C(=O)N(c2cc(C)cc(C)c2)N=C1C)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c1-8-5-9(2)7-11(6-8)21-14(22)12(10(3)20-21)13(15(23)24-4)16(17,18)19/h5-7H,1-4H3
InChIKeyPISJQRCZEHAUFA-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.06
Rot. Bonds2

About methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate

methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate (PubChem CID 66701528) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate
PubChem CID66701528
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(=C1C(=O)N(c2cc(C)cc(C)c2)N=C1C)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c1-8-5-9(2)7-11(6-8)21-14(22)12(10(3)20-21)13(15(23)24-4)16(17,18)19/h5-7H,1-4H3
InChIKeyPISJQRCZEHAUFA-UHFFFAOYSA-N
XLogP3.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate (CID 66701528) is methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate is COC(=O)C(=C1C(=O)N(c2cc(C)cc(C)c2)N=C1C)C(F)(F)F.
What is the InChIKey of methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate?
The InChIKey is PISJQRCZEHAUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-8-5-9(2)7-11(6-8)21-14(22)12(10(3)20-21)13(15(23)24-4)16(17,18)19/h5-7H,1-4H3.
What are the key properties of methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate?
methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate has a molecular weight of 340.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,5-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 66701528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).