(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one

C23H17N3O4 — CID 21233869

IUPAC(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O4/c1-30-20-13-9-17(10-14-20)22-21(15-16-7-11-19(12-8-16)26(28)29)23(27)25(24-22)18-5-3-2-4-6-18/h2-15H,1H3/b21-15-
InChIKeyNKLIVSXCRIDKRD-QNGOZBTKSA-N
MW399.41 g/mol
LogP4.44
Rot. Bonds5

About (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one

(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 21233869) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
PubChem CID21233869
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O4/c1-30-20-13-9-17(10-14-20)22-21(15-16-7-11-19(12-8-16)26(28)29)23(27)25(24-22)18-5-3-2-4-6-18/h2-15H,1H3/b21-15-
InChIKeyNKLIVSXCRIDKRD-QNGOZBTKSA-N
XLogP4.44
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.44
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

(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
CID 15351216
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 20833705
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile
CID 19655723

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one (CID 21233869) is (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one is COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is NKLIVSXCRIDKRD-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-30-20-13-9-17(10-14-20)22-21(15-16-7-11-19(12-8-16)26(28)29)23(27)25(24-22)18-5-3-2-4-6-18/h2-15H,1H3/b21-15-.
What are the key properties of (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one?
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 399.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 21233869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).