(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one

C13H13ClN2O2 — CID 18525681

IUPAC(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
SMILESCCO/C=C1/C(=O)N(c2cccc(Cl)c2)N=C1C
InChIInChI=1S/C13H13ClN2O2/c1-3-18-8-12-9(2)15-16(13(12)17)11-6-4-5-10(14)7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKeyTYROOILAWSPNGY-XYOKQWHBSA-N
MW264.71 g/mol
LogP2.98
Rot. Bonds3

About (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one

(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one (PubChem CID 18525681) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
PubChem CID18525681
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
SMILESCCO/C=C1/C(=O)N(c2cccc(Cl)c2)N=C1C
InChIInChI=1S/C13H13ClN2O2/c1-3-18-8-12-9(2)15-16(13(12)17)11-6-4-5-10(14)7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKeyTYROOILAWSPNGY-XYOKQWHBSA-N
XLogP2.98
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.98
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 6953107
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214116
2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one
CID 1348057
(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 1002925

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one (CID 18525681) is (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one is CCO/C=C1/C(=O)N(c2cccc(Cl)c2)N=C1C.
What is the InChIKey of (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one?
The InChIKey is TYROOILAWSPNGY-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-18-8-12-9(2)15-16(13(12)17)11-6-4-5-10(14)7-11/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one?
(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one has a molecular weight of 264.71 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one is sourced from PubChem (CID 18525681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).