(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one

C21H16N4O3 — CID 5294539

IUPAC(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O3/c1-15-20(21(26)24(22-15)16-7-3-2-4-8-16)14-18-11-6-12-23(18)17-9-5-10-19(13-17)25(27)28/h2-14H,1H3/b20-14+
InChIKeyXAUBSEYYVQKJTL-XSFVSMFZSA-N
MW372.38 g/mol
LogP4.19
Rot. Bonds4

About (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 5294539) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
PubChem CID5294539
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O3/c1-15-20(21(26)24(22-15)16-7-3-2-4-8-16)14-18-11-6-12-23(18)17-9-5-10-19(13-17)25(27)28/h2-14H,1H3/b20-14+
InChIKeyXAUBSEYYVQKJTL-XSFVSMFZSA-N
XLogP4.19
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.19
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-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 21216260
ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 5498165
5-methyl-4-[2-(3-nitrophenyl)ethylidene]-2-phenylpyrazol-3-one
CID 154298148
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
(4E)-2-(4-ethylphenyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
CID 6538028
(4E)-4-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 137100185
3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 4673732
1-butyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3570441
(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
1-(4-methoxyphenyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359612
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one (CID 5294539) is (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is XAUBSEYYVQKJTL-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-15-20(21(26)24(22-15)16-7-3-2-4-8-16)14-18-11-6-12-23(18)17-9-5-10-19(13-17)25(27)28/h2-14H,1H3/b20-14+.
What are the key properties of (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 372.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 5294539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).