propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

C26H21F3N2O4 — CID 6531184

IUPACpropan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1
InChIInChI=1S/C26H21F3N2O4/c1-15(2)34-25(33)18-9-7-17(8-10-18)23-12-11-21(35-23)14-22-16(3)30-31(24(22)32)20-6-4-5-19(13-20)26(27,28)29/h4-15H,1-3H3/b22-14+
InChIKeyHNELCBQFCUTVTB-HYARGMPZSA-N
MW482.46 g/mol
LogP6.34
Rot. Bonds5

About propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 6531184) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID6531184
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Namepropan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1
InChIInChI=1S/C26H21F3N2O4/c1-15(2)34-25(33)18-9-7-17(8-10-18)23-12-11-21(35-23)14-22-16(3)30-31(24(22)32)20-6-4-5-19(13-20)26(27,28)29/h4-15H,1-3H3/b22-14+
InChIKeyHNELCBQFCUTVTB-HYARGMPZSA-N
XLogP6.34
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.34
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

propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 16761326
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433387
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-(3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 50884279
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3120581
2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50886527
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 6531184) is propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1.
What is the InChIKey of propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is HNELCBQFCUTVTB-HYARGMPZSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-15(2)34-25(33)18-9-7-17(8-10-18)23-12-11-21(35-23)14-22-16(3)30-31(24(22)32)20-6-4-5-19(13-20)26(27,28)29/h4-15H,1-3H3/b22-14+.
What are the key properties of propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 482.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6531184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).