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

C15H12N2OS — CID 6537519

IUPAC(4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C15H12N2OS/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/b14-10+
InChIKeyVUYSZSSFJKWRMX-GXDHUFHOSA-N
MW268.34 g/mol
LogP3.55
Rot. Bonds2

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

(4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one (PubChem CID 6537519) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
PubChem CID6537519
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name(4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C15H12N2OS/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/b14-10+
InChIKeyVUYSZSSFJKWRMX-GXDHUFHOSA-N
XLogP3.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one (CID 6537519) is (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The InChIKey is VUYSZSSFJKWRMX-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H12N2OS/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/b14-10+.
What are the key properties of (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
(4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one has a molecular weight of 268.34 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 6537519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).