3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one

C15H12ClFN2OS — CID 75855062

IUPAC3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
SMILESO=C1C(=Cc2cnn(CCCl)c2)CSc2ccc(F)cc21
InChIInChI=1S/C15H12ClFN2OS/c16-3-4-19-8-10(7-18-19)5-11-9-21-14-2-1-12(17)6-13(14)15(11)20/h1-2,5-8H,3-4,9H2
InChIKeyDUKIFIWHOKKNMT-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.63
Rot. Bonds3

About 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one

3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one (PubChem CID 75855062) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one.

Molecular Properties

Compound Name3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
PubChem CID75855062
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
SMILESO=C1C(=Cc2cnn(CCCl)c2)CSc2ccc(F)cc21
InChIInChI=1S/C15H12ClFN2OS/c16-3-4-19-8-10(7-18-19)5-11-9-21-14-2-1-12(17)6-13(14)15(11)20/h1-2,5-8H,3-4,9H2
InChIKeyDUKIFIWHOKKNMT-UHFFFAOYSA-N
XLogP3.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one?
The IUPAC name of 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one (CID 75855062) is 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one.
What is the SMILES notation for 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one?
The canonical SMILES for 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one is O=C1C(=Cc2cnn(CCCl)c2)CSc2ccc(F)cc21.
What is the InChIKey of 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one?
The InChIKey is DUKIFIWHOKKNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c16-3-4-19-8-10(7-18-19)5-11-9-21-14-2-1-12(17)6-13(14)15(11)20/h1-2,5-8H,3-4,9H2.
What are the key properties of 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one?
3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one has a molecular weight of 322.79 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one is sourced from PubChem (CID 75855062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).