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

C16H14ClN3O — CID 135724269

IUPAC(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
SMILESCC(C1=NNC(=O)/C1=C/c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O/c1-10(11-4-6-12(17)7-5-11)15-14(16(21)20-19-15)9-13-3-2-8-18-13/h2-10,18H,1H3,(H,20,21)/b14-9+
InChIKeyRNLSNHGRCIFJQX-NTEUORMPSA-N
MW299.76 g/mol
LogP3.34
Rot. Bonds3

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

(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one (PubChem CID 135724269) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
PubChem CID135724269
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
SMILESCC(C1=NNC(=O)/C1=C/c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O/c1-10(11-4-6-12(17)7-5-11)15-14(16(21)20-19-15)9-13-3-2-8-18-13/h2-10,18H,1H3,(H,20,21)/b14-9+
InChIKeyRNLSNHGRCIFJQX-NTEUORMPSA-N
XLogP3.34
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.34
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-[(4-chlorophenyl)methyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 135724294
(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
1-chloro-4-[1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]ethyl]benzene
CID 122203276
(3Z)-3-(1H-pyrrol-2-ylmethylidene)-1H-pyrrolo[3,2-b]pyridin-2-one
CID 66556399
(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6049349
5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132572292
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 25443183
(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
CID 6166701
4-(2-methylpropylidene)-3-phenyl-1H-pyrazol-5-one
CID 71415240

Frequently Asked Questions

What is the IUPAC name of (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one (CID 135724269) is (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one is CC(C1=NNC(=O)/C1=C/c1ccc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
The InChIKey is RNLSNHGRCIFJQX-NTEUORMPSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10(11-4-6-12(17)7-5-11)15-14(16(21)20-19-15)9-13-3-2-8-18-13/h2-10,18H,1H3,(H,20,21)/b14-9+.
What are the key properties of (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one?
(4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one has a molecular weight of 299.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[1-(4-chlorophenyl)ethyl]-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one is sourced from PubChem (CID 135724269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).