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

C21H16ClN3O — CID 21216260

IUPAC(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O/c1-15-20(21(26)25(23-15)18-6-3-2-4-7-18)14-19-8-5-13-24(19)17-11-9-16(22)10-12-17/h2-14H,1H3/b20-14-
InChIKeyPRJSRJOEHAXAIF-ZHZULCJRSA-N
MW361.83 g/mol
LogP4.94
Rot. Bonds3

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

(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 21216260) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID21216260
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O/c1-15-20(21(26)25(23-15)18-6-3-2-4-7-18)14-19-8-5-13-24(19)17-11-9-16(22)10-12-17/h2-14H,1H3/b20-14-
InChIKeyPRJSRJOEHAXAIF-ZHZULCJRSA-N
XLogP4.94
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.94
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

(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 22307323
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
3-[3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 4673732
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 5498165
4-[[2-(3-chloro-4-fluorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135486358
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 21216260) is (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PRJSRJOEHAXAIF-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H16ClN3O/c1-15-20(21(26)25(23-15)18-6-3-2-4-7-18)14-19-8-5-13-24(19)17-11-9-16(22)10-12-17/h2-14H,1H3/b20-14-.
What are the key properties of (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 361.83 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 21216260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).