(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one

C15H10ClN3O4 — CID 5406715

IUPAC(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H10ClN3O4/c1-9-13(8-12-6-7-14(23-12)19(21)22)15(20)18(17-9)11-4-2-10(16)3-5-11/h2-8H,1H3/b13-8-
InChIKeyXFDPZIKZTRTDTE-JYRVWZFOSA-N
MW331.72 g/mol
LogP3.65
Rot. Bonds3

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

(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one (PubChem CID 5406715) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one
PubChem CID5406715
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC Name(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H10ClN3O4/c1-9-13(8-12-6-7-14(23-12)19(21)22)15(20)18(17-9)11-4-2-10(16)3-5-11/h2-8H,1H3/b13-8-
InChIKeyXFDPZIKZTRTDTE-JYRVWZFOSA-N
XLogP3.65
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 53.65
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

(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4E)-4-(furan-2-ylmethylidene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 5378480
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(5-methylfuran-2-yl)methylidene]pyrazol-3-one
CID 21214206
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
2-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-3-nitrophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 4259221
4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59455935
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 5400944

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one (CID 5406715) is (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one?
The InChIKey is XFDPZIKZTRTDTE-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c1-9-13(8-12-6-7-14(23-12)19(21)22)15(20)18(17-9)11-4-2-10(16)3-5-11/h2-8H,1H3/b13-8-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one has a molecular weight of 331.72 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-5-methyl-4-[(5-nitrofuran-2-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5406715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).