(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one

C15H12ClN3O — CID 135724294

IUPAC(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
SMILESO=C1NN=C(Cc2ccc(Cl)cc2)/C1=C\c1ccc[nH]1
InChIInChI=1S/C15H12ClN3O/c16-11-5-3-10(4-6-11)8-14-13(15(20)19-18-14)9-12-2-1-7-17-12/h1-7,9,17H,8H2,(H,19,20)/b13-9+
InChIKeyJPCZPODXUXCPQU-UKTHLTGXSA-N
MW285.73 g/mol
LogP2.78
Rot. Bonds3

About (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one

(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one (PubChem CID 135724294) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
PubChem CID135724294
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
SMILESO=C1NN=C(Cc2ccc(Cl)cc2)/C1=C\c1ccc[nH]1
InChIInChI=1S/C15H12ClN3O/c16-11-5-3-10(4-6-11)8-14-13(15(20)19-18-14)9-12-2-1-7-17-12/h1-7,9,17H,8H2,(H,19,20)/b13-9+
InChIKeyJPCZPODXUXCPQU-UKTHLTGXSA-N
XLogP2.78
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135724269
(4E)-4-(1H-pyrrol-2-ylmethylidene)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-pyrazol-5-one
CID 135723926
(4E)-3-cyclohexyl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135723970
3-pyridin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 139942560
3-pyrazin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 152768318
4-[(4-chlorophenyl)methyl]-1-methylidene-2H-phthalazine
CID 89047235
(3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-pyrrolo[3,2-b]pyridin-2-one
CID 66556399
(3Z)-4-(3-chlorophenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 59971441
(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one
CID 136893375
(3Z)-5-fluoro-4-(4-hydroxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 18363885
molecular hydrogen;1H-pyrrole-2-carbaldehyde
CID 142199801
(4Z)-2-[(4-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893587

Frequently Asked Questions

What is the IUPAC name of (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one (CID 135724294) is (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one is O=C1NN=C(Cc2ccc(Cl)cc2)/C1=C\c1ccc[nH]1.
What is the InChIKey of (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The InChIKey is JPCZPODXUXCPQU-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-11-5-3-10(4-6-11)8-14-13(15(20)19-18-14)9-12-2-1-7-17-12/h1-7,9,17H,8H2,(H,19,20)/b13-9+.
What are the key properties of (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
(4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one has a molecular weight of 285.73 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one is sourced from PubChem (CID 135724294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).