azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one

C15H15N3OS — CID 70272256

IUPACazane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cccs1.N
InChIInChI=1S/C15H12N2OS.H3N/c1-11-14(10-13-8-5-9-19-13)15(18)17(16-11)12-6-3-2-4-7-12;/h2-10H,1H3;1H3
InChIKeyULFHGEHOMHJBEU-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.72
Rot. Bonds2

About azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one

azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one (PubChem CID 70272256) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Nameazane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
PubChem CID70272256
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Nameazane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cccs1.N
InChIInChI=1S/C15H12N2OS.H3N/c1-11-14(10-13-8-5-9-19-13)15(18)17(16-11)12-6-3-2-4-7-12;/h2-10H,1H3;1H3
InChIKeyULFHGEHOMHJBEU-UHFFFAOYSA-N
XLogP3.72
TPSA67.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.72
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

4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
CID 18339045
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 126040978
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]pyrazol-3-one
CID 6509423
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135754554
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363

Frequently Asked Questions

What is the IUPAC name of azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The IUPAC name of azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one (CID 70272256) is azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The canonical SMILES for azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1cccs1.N.
What is the InChIKey of azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The InChIKey is ULFHGEHOMHJBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS.H3N/c1-11-14(10-13-8-5-9-19-13)15(18)17(16-11)12-6-3-2-4-7-12;/h2-10H,1H3;1H3.
What are the key properties of azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one has a molecular weight of 285.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 70272256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).