(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one

C23H20N6O5 — CID 126004593

IUPAC(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
SMILESCC1=NN(c2cccc(C)c2)C(=O)/C1=C/c1c(C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C23H20N6O5/c1-13-6-5-7-17(10-13)27-23(30)20(15(3)25-27)12-19-14(2)24-26(16(19)4)21-9-8-18(28(31)32)11-22(21)29(33)34/h5-12H,1-4H3/b20-12+
InChIKeyPNNRPTTXMXKCTL-UDWIEESQSA-N
MW460.45 g/mol
LogP4.42
Rot. Bonds5

About (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one

(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one (PubChem CID 126004593) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
PubChem CID126004593
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Name(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
SMILESCC1=NN(c2cccc(C)c2)C(=O)/C1=C/c1c(C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C23H20N6O5/c1-13-6-5-7-17(10-13)27-23(30)20(15(3)25-27)12-19-14(2)24-26(16(19)4)21-9-8-18(28(31)32)11-22(21)29(33)34/h5-12H,1-4H3/b20-12+
InChIKeyPNNRPTTXMXKCTL-UDWIEESQSA-N
XLogP4.42
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591
2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one
CID 154774377
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 126007769
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one (CID 126004593) is (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one is CC1=NN(c2cccc(C)c2)C(=O)/C1=C/c1c(C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?
The InChIKey is PNNRPTTXMXKCTL-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20N6O5/c1-13-6-5-7-17(10-13)27-23(30)20(15(3)25-27)12-19-14(2)24-26(16(19)4)21-9-8-18(28(31)32)11-22(21)29(33)34/h5-12H,1-4H3/b20-12+.
What are the key properties of (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one?
(4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one has a molecular weight of 460.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-(2,4-dinitrophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 126004593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).