(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C21H15ClN2O2 — CID 6262054

IUPAC(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H15ClN2O2/c1-14-19(21(25)24(23-14)17-5-3-2-4-6-17)13-18-11-12-20(26-18)15-7-9-16(22)10-8-15/h2-13H,1H3/b19-13-
InChIKeyWFQUMDLRPKUCIE-UYRXBGFRSA-N
MW362.82 g/mol
LogP5.41
Rot. Bonds3

About (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6262054) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6262054
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H15ClN2O2/c1-14-19(21(25)24(23-14)17-5-3-2-4-6-17)13-18-11-12-20(26-18)15-7-9-16(22)10-8-15/h2-13H,1H3/b19-13-
InChIKeyWFQUMDLRPKUCIE-UYRXBGFRSA-N
XLogP5.41
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
(4E)-2-benzoyl-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 6527707
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
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6262054) is (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is WFQUMDLRPKUCIE-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H15ClN2O2/c1-14-19(21(25)24(23-14)17-5-3-2-4-6-17)13-18-11-12-20(26-18)15-7-9-16(22)10-8-15/h2-13H,1H3/b19-13-.
What are the key properties of (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 362.82 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6262054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).