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

C22H15N2O4- — CID 7266464

IUPAC4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1
InChIInChI=1S/C22H16N2O4/c1-14-19(21(25)24(23-14)17-5-3-2-4-6-17)13-18-11-12-20(28-18)15-7-9-16(10-8-15)22(26)27/h2-13H,1H3,(H,26,27)/p-1/b19-13-
InChIKeyGUDOENKDQFFNED-UYRXBGFRSA-M
MW371.37 g/mol
LogP3.12
Rot. Bonds4

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

4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 7266464) has the molecular formula C22H15N2O4- and a molecular weight of 371.37 g/mol. Its IUPAC name is 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID7266464
Molecular FormulaC22H15N2O4-
Molecular Weight371.37 g/mol
Exact Mass371.10
IUPAC Name4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1
InChIInChI=1S/C22H16N2O4/c1-14-19(21(25)24(23-14)17-5-3-2-4-6-17)13-18-11-12-20(28-18)15-7-9-16(10-8-15)22(26)27/h2-13H,1H3,(H,26,27)/p-1/b19-13-
InChIKeyGUDOENKDQFFNED-UYRXBGFRSA-M
XLogP3.12
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.12
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

(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
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-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
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
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 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (CID 7266464) is 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1.
What is the InChIKey of 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GUDOENKDQFFNED-UYRXBGFRSA-M. The full InChI is InChI=1S/C22H16N2O4/c1-14-19(21(25)24(23-14)17-5-3-2-4-6-17)13-18-11-12-20(28-18)15-7-9-16(10-8-15)22(26)27/h2-13H,1H3,(H,26,27)/p-1/b19-13-.
What are the key properties of 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 371.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7266464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).