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

C23H20N4O3 — CID 1109646

IUPAC(4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C23H20N4O3/c1-15-12-18(17(3)25(15)20-10-7-11-21(14-20)27(29)30)13-22-16(2)24-26(23(22)28)19-8-5-4-6-9-19/h4-14H,1-3H3/b22-13-
InChIKeyGMSNHQCCOINLRK-XKZIYDEJSA-N
MW400.44 g/mol
LogP4.81
Rot. Bonds4

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

(4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1109646) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1109646
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C23H20N4O3/c1-15-12-18(17(3)25(15)20-10-7-11-21(14-20)27(29)30)13-22-16(2)24-26(23(22)28)19-8-5-4-6-9-19/h4-14H,1-3H3/b22-13-
InChIKeyGMSNHQCCOINLRK-XKZIYDEJSA-N
XLogP4.81
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.81
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': '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 (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1109646) is (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is GMSNHQCCOINLRK-XKZIYDEJSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15-12-18(17(3)25(15)20-10-7-11-21(14-20)27(29)30)13-22-16(2)24-26(23(22)28)19-8-5-4-6-9-19/h4-14H,1-3H3/b22-13-.
What are the key properties of (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 400.44 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1109646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).