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

C24H22N4O4 — CID 1323065

IUPAC(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1C
InChIInChI=1S/C24H22N4O4/c1-15-12-18(13-21-16(2)25-27(24(21)29)19-8-6-5-7-9-19)17(3)26(15)22-11-10-20(28(30)31)14-23(22)32-4/h5-14H,1-4H3/b21-13+
InChIKeyZZMOWIYWMSOANR-FYJGNVAPSA-N
MW430.46 g/mol
LogP4.82
Rot. Bonds5

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

(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1323065) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1323065
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1C
InChIInChI=1S/C24H22N4O4/c1-15-12-18(13-21-16(2)25-27(24(21)29)19-8-6-5-7-9-19)17(3)26(15)22-11-10-20(28(30)31)14-23(22)32-4/h5-14H,1-4H3/b21-13+
InChIKeyZZMOWIYWMSOANR-FYJGNVAPSA-N
XLogP4.82
TPSA89.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1323065) is (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1C.
What is the InChIKey of (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is ZZMOWIYWMSOANR-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-12-18(13-21-16(2)25-27(24(21)29)19-8-6-5-7-9-19)17(3)26(15)22-11-10-20(28(30)31)14-23(22)32-4/h5-14H,1-4H3/b21-13+.
What are the key properties of (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 430.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1323065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).