(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one

C16H18ClN3O — CID 6953107

IUPAC(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/N1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-12-15(11-19-8-3-2-4-9-19)16(21)20(18-12)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9H2,1H3/b15-11+
InChIKeyIJNXCNYUQLOZAR-RVDMUPIBSA-N
MW303.79 g/mol
LogP3.43
Rot. Bonds2

About (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one

(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one (PubChem CID 6953107) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
PubChem CID6953107
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/N1CCCCC1
InChIInChI=1S/C16H18ClN3O/c1-12-15(11-19-8-3-2-4-9-19)16(21)20(18-12)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9H2,1H3/b15-11+
InChIKeyIJNXCNYUQLOZAR-RVDMUPIBSA-N
XLogP3.43
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.43
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

2-(3,4-dimethylphenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 7228060
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 71820373
(4E)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-5-methylpyrazol-3-one
CID 18525681
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 6162781
2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one
CID 71820375
(4Z)-2-(3-chlorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135452778
(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6373429
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
The IUPAC name of (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one (CID 6953107) is (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
The canonical SMILES for (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/N1CCCCC1.
What is the InChIKey of (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
The InChIKey is IJNXCNYUQLOZAR-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-12-15(11-19-8-3-2-4-9-19)16(21)20(18-12)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9H2,1H3/b15-11+.
What are the key properties of (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one?
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one has a molecular weight of 303.79 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 6953107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).