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

C15H11FN2OS — CID 5284928

IUPAC(4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C15H11FN2OS/c1-10-14(9-13-6-3-7-20-13)15(19)18(17-10)12-5-2-4-11(16)8-12/h2-9H,1H3/b14-9+
InChIKeyRVVZLBRFCZFQNY-NTEUORMPSA-N
MW286.33 g/mol
LogP3.69
Rot. Bonds2

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

(4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one (PubChem CID 5284928) has the molecular formula C15H11FN2OS and a molecular weight of 286.33 g/mol. Its IUPAC name is (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
PubChem CID5284928
Molecular FormulaC15H11FN2OS
Molecular Weight286.33 g/mol
Exact Mass286.06
IUPAC Name(4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C15H11FN2OS/c1-10-14(9-13-6-3-7-20-13)15(19)18(17-10)12-5-2-4-11(16)8-12/h2-9H,1H3/b14-9+
InChIKeyRVVZLBRFCZFQNY-NTEUORMPSA-N
XLogP3.69
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.69
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)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The IUPAC name of (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one (CID 5284928) is (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The canonical SMILES for (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The InChIKey is RVVZLBRFCZFQNY-NTEUORMPSA-N. The full InChI is InChI=1S/C15H11FN2OS/c1-10-14(9-13-6-3-7-20-13)15(19)18(17-10)12-5-2-4-11(16)8-12/h2-9H,1H3/b14-9+.
What are the key properties of (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
(4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one has a molecular weight of 286.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-fluorophenyl)-5-methyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 5284928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).