2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one

C17H22N4O — CID 71820375

IUPAC2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CN1CCNCC1
InChIInChI=1S/C17H22N4O/c1-12-4-5-15(10-13(12)2)21-17(22)16(14(3)19-21)11-20-8-6-18-7-9-20/h4-5,10-11,18H,6-9H2,1-3H3
InChIKeyMIRYHJOAAZCRJL-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.82
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one

2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one (PubChem CID 71820375) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one
PubChem CID71820375
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CN1CCNCC1
InChIInChI=1S/C17H22N4O/c1-12-4-5-15(10-13(12)2)21-17(22)16(14(3)19-21)11-20-8-6-18-7-9-20/h4-5,10-11,18H,6-9H2,1-3H3
InChIKeyMIRYHJOAAZCRJL-UHFFFAOYSA-N
XLogP1.82
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

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
2-(3,4-dimethylphenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 7228060
(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
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 6953107
2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one
CID 5285682
5-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135537510
2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one
CID 1116724
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
CID 2913592
(4E)-2-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1122057

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one (CID 71820375) is 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CN1CCNCC1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one?
The InChIKey is MIRYHJOAAZCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-4-5-15(10-13(12)2)21-17(22)16(14(3)19-21)11-20-8-6-18-7-9-20/h4-5,10-11,18H,6-9H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one?
2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one has a molecular weight of 298.39 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 71820375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).