(4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one

C21H17N3O — CID 6525653

IUPAC(4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccccc1
InChIInChI=1S/C21H17N3O/c1-16-20(21(25)24(22-16)18-11-6-3-7-12-18)15-19-13-8-14-23(19)17-9-4-2-5-10-17/h2-15H,1H3/b20-15+
InChIKeyGJZWXBMEJWUJJV-HMMYKYKNSA-N
MW327.39 g/mol
LogP4.28
Rot. Bonds3

About (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one

(4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one (PubChem CID 6525653) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one
PubChem CID6525653
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccccc1
InChIInChI=1S/C21H17N3O/c1-16-20(21(25)24(22-16)18-11-6-3-7-12-18)15-19-13-8-14-23(19)17-9-4-2-5-10-17/h2-15H,1H3/b20-15+
InChIKeyGJZWXBMEJWUJJV-HMMYKYKNSA-N
XLogP4.28
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pyridine-4-carbohydrazide, N2-(1-phenylpyrrol-2-yl)methylene-
CID 9579993
4-chloro-5-[methyl(1H-pyrrol-1-yl)amino]-2-phenyl-2,3-dihydropyridazin-3-one
CID 2801123
(E)-3-methyl-4-((1-methyl-1H-indol-3-yl)methylene)-1-phenyl-1H-pyrazol-5(4H)-one
CID 6538476
2,6-bis((1-methyl-1H-pyrrol-2-yl)methylene)cyclohexan-1-one
CID 6157225
N'-{[2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}isonicotinohydrazide
CID 5345302
N'-{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methylene}isonicotinohydrazide
CID 5345308
(Z)-4-((2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 1275683
(4Z)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
CID 5425073
(Z)-4-((2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 6181903
CID 6381580
CID 6381580
N'-[(1E)-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]isonicotinohydrazide
CID 9666570
(Z)-3-methyl-1-phenyl-4-((1,2,5-trimethyl-1H-pyrrol-3-yl)methylene)-1H-pyrazol-5(4H)-one
CID 875502

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one (CID 6525653) is (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccccc1.
What is the InChIKey of (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one?
The InChIKey is GJZWXBMEJWUJJV-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H17N3O/c1-16-20(21(25)24(22-16)18-11-6-3-7-12-18)15-19-13-8-14-23(19)17-9-4-2-5-10-17/h2-15H,1H3/b20-15+.
What are the key properties of (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one?
(4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one has a molecular weight of 327.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-phenyl-4-[(1-phenylpyrrol-2-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 6525653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).