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

C23H17N2O4- — CID 7210965

IUPAC2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)[O-])c2)o1
InChIInChI=1S/C23H18N2O4/c1-14-8-9-16(12-19(14)23(27)28)21-11-10-18(29-21)13-20-15(2)24-25(22(20)26)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,28)/p-1/b20-13+
InChIKeyAATWKLVUXYLCNY-DEDYPNTBSA-M
MW385.40 g/mol
LogP3.42
Rot. Bonds4

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

2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 7210965) has the molecular formula C23H17N2O4- and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID7210965
Molecular FormulaC23H17N2O4-
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)[O-])c2)o1
InChIInChI=1S/C23H18N2O4/c1-14-8-9-16(12-19(14)23(27)28)21-11-10-18(29-21)13-20-15(2)24-25(22(20)26)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,28)/p-1/b20-13+
InChIKeyAATWKLVUXYLCNY-DEDYPNTBSA-M
XLogP3.42
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.42
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-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (CID 7210965) is 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)[O-])c2)o1.
What is the InChIKey of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is AATWKLVUXYLCNY-DEDYPNTBSA-M. The full InChI is InChI=1S/C23H18N2O4/c1-14-8-9-16(12-19(14)23(27)28)21-11-10-18(29-21)13-20-15(2)24-25(22(20)26)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,28)/p-1/b20-13+.
What are the key properties of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 385.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7210965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).