2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate

C26H24N2O4 — CID 50886527

IUPAC2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)OCC(C)C)c2)o1
InChIInChI=1S/C26H24N2O4/c1-17(2)16-31-26(30)20-9-7-8-19(14-20)24-13-12-22(32-24)15-23-18(3)27-28(25(23)29)21-10-5-4-6-11-21/h4-15,17H,16H2,1-3H3/b23-15-
InChIKeyQGUSCJUTWGZEOD-HAHDFKILSA-N
MW428.49 g/mol
LogP5.57
Rot. Bonds6

About 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate

2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50886527) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID50886527
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)OCC(C)C)c2)o1
InChIInChI=1S/C26H24N2O4/c1-17(2)16-31-26(30)20-9-7-8-19(14-20)24-13-12-22(32-24)15-23-18(3)27-28(25(23)29)21-10-5-4-6-11-21/h4-15,17H,16H2,1-3H3/b23-15-
InChIKeyQGUSCJUTWGZEOD-HAHDFKILSA-N
XLogP5.57
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.57
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'}

Analyze 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329
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
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
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
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (CID 50886527) is 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)OCC(C)C)c2)o1.
What is the InChIKey of 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is QGUSCJUTWGZEOD-HAHDFKILSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17(2)16-31-26(30)20-9-7-8-19(14-20)24-13-12-22(32-24)15-23-18(3)27-28(25(23)29)21-10-5-4-6-11-21/h4-15,17H,16H2,1-3H3/b23-15-.
What are the key properties of 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 428.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).