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

C23H21N3O — CID 6181903

IUPAC(4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C23H21N3O/c1-16-14-19(18(3)25(16)20-10-6-4-7-11-20)15-22-17(2)24-26(23(22)27)21-12-8-5-9-13-21/h4-15H,1-3H3/b22-15-
InChIKeyPMOODTGMDSKDFU-JCMHNJIXSA-N
MW355.44 g/mol
LogP4.90
Rot. Bonds3

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

(4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6181903) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6181903
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C23H21N3O/c1-16-14-19(18(3)25(16)20-10-6-4-7-11-20)15-22-17(2)24-26(23(22)27)21-12-8-5-9-13-21/h4-15H,1-3H3/b22-15-
InChIKeyPMOODTGMDSKDFU-JCMHNJIXSA-N
XLogP4.90
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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(4E)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
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N'-[(1E)-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-3-fluorobenzohydrazide
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(2E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-phenylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6181903) is (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PMOODTGMDSKDFU-JCMHNJIXSA-N. The full InChI is InChI=1S/C23H21N3O/c1-16-14-19(18(3)25(16)20-10-6-4-7-11-20)15-22-17(2)24-26(23(22)27)21-12-8-5-9-13-21/h4-15H,1-3H3/b22-15-.
What are the key properties of (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 355.44 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6181903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).