methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate

C15H13F3N2O4 — CID 66701429

IUPACmethyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate
SMILESCOC(=O)C(=C1C(=O)N(c2ccc(OC)cc2)N=C1C)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c1-8-11(12(14(22)24-3)15(16,17)18)13(21)20(19-8)9-4-6-10(23-2)7-5-9/h4-7H,1-3H3
InChIKeyOGWHPIOEZNVDBQ-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.45
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate

methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate (PubChem CID 66701429) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate
PubChem CID66701429
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Namemethyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate
SMILESCOC(=O)C(=C1C(=O)N(c2ccc(OC)cc2)N=C1C)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c1-8-11(12(14(22)24-3)15(16,17)18)13(21)20(19-8)9-4-6-10(23-2)7-5-9/h4-7H,1-3H3
InChIKeyOGWHPIOEZNVDBQ-UHFFFAOYSA-N
XLogP2.45
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 3155913
CID 3155913
CID 54693104
CID 54693104
CID 124732
CID 124732
CID 25193640
CID 25193640
CID 1473659
CID 1473659
CID 15040001
CID 15040001
CID 25193741
CID 25193741
CID 7185957
CID 7185957
CID 687973
CID 687973
CID 900921
CID 900921
CID 3046480
CID 3046480
CID 8961411
CID 8961411

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate (CID 66701429) is methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate is COC(=O)C(=C1C(=O)N(c2ccc(OC)cc2)N=C1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate?
The InChIKey is OGWHPIOEZNVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-8-11(12(14(22)24-3)15(16,17)18)13(21)20(19-8)9-4-6-10(23-2)7-5-9/h4-7H,1-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate?
methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate has a molecular weight of 342.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate is sourced from PubChem (CID 66701429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).