3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid

C22H16N2O4 — CID 50885062

IUPAC3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIInChI=1S/C22H16N2O4/c1-14-19(13-18-10-11-20(28-18)15-6-3-2-4-7-15)21(25)24(23-14)17-9-5-8-16(12-17)22(26)27/h2-13H,1H3,(H,26,27)/b19-13-
InChIKeyUQWUDRZSFFOCJP-UYRXBGFRSA-N
MW372.38 g/mol
LogP4.45
Rot. Bonds4

About 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid

3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 50885062) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
PubChem CID50885062
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIInChI=1S/C22H16N2O4/c1-14-19(13-18-10-11-20(28-18)15-6-3-2-4-7-15)21(25)24(23-14)17-9-5-8-16(12-17)22(26)27/h2-13H,1H3,(H,26,27)/b19-13-
InChIKeyUQWUDRZSFFOCJP-UYRXBGFRSA-N
XLogP4.45
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
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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Related Compounds

3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883608
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135519148
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid (CID 50885062) is 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1.
What is the InChIKey of 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is UQWUDRZSFFOCJP-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-14-19(13-18-10-11-20(28-18)15-6-3-2-4-7-15)21(25)24(23-14)17-9-5-8-16(12-17)22(26)27/h2-13H,1H3,(H,26,27)/b19-13-.
What are the key properties of 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid?
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50885062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).