2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one

C15H13ClN4O2 — CID 1224719

IUPAC2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one
SMILESCC1=NNC(=O)C1=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C15H13ClN4O2/c1-8-12(14(21)18-17-8)7-13-9(2)19-20(15(13)22)11-5-3-4-10(16)6-11/h3-7,19H,1-2H3,(H,18,21)
InChIKeyVSGRCBVLYBOERQ-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.02
Rot. Bonds2

About 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one

2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one (PubChem CID 1224719) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one
PubChem CID1224719
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one
SMILESCC1=NNC(=O)C1=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C15H13ClN4O2/c1-8-12(14(21)18-17-8)7-13-9(2)19-20(15(13)22)11-5-3-4-10(16)6-11/h3-7,19H,1-2H3,(H,18,21)
InChIKeyVSGRCBVLYBOERQ-UHFFFAOYSA-N
XLogP2.02
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]quinolin-2-one
CID 1231080
(4Z)-2-(3-chlorophenyl)-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 1002925
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6049349
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
CID 177493923
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
CID 3119735
(2Z)-2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529989
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4178331

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one (CID 1224719) is 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one is CC1=NNC(=O)C1=Cc1c(C)[nH]n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one?
The InChIKey is VSGRCBVLYBOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-8-12(14(21)18-17-8)7-13-9(2)19-20(15(13)22)11-5-3-4-10(16)6-11/h3-7,19H,1-2H3,(H,18,21).
What are the key properties of 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one?
2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one has a molecular weight of 316.75 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-4-[(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 1224719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).