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

C21H14ClN3O4 — CID 124650667

IUPAC(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H14ClN3O4/c1-13-17(21(26)24(23-13)15-5-3-2-4-6-15)12-16-8-10-20(29-16)14-7-9-18(22)19(11-14)25(27)28/h2-12H,1H3/b17-12-
InChIKeyPVHFAXACYPIZIO-ATVHPVEESA-N
MW407.81 g/mol
LogP5.31
Rot. Bonds4

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

(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 124650667) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID124650667
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H14ClN3O4/c1-13-17(21(26)24(23-13)15-5-3-2-4-6-15)12-16-8-10-20(29-16)14-7-9-18(22)19(11-14)25(27)28/h2-12H,1H3/b17-12-
InChIKeyPVHFAXACYPIZIO-ATVHPVEESA-N
XLogP5.31
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.31
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 4259221
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
(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
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 124650667) is (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PVHFAXACYPIZIO-ATVHPVEESA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-13-17(21(26)24(23-13)15-5-3-2-4-6-15)12-16-8-10-20(29-16)14-7-9-18(22)19(11-14)25(27)28/h2-12H,1H3/b17-12-.
What are the key properties of (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 407.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 124650667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).