ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C19H15FN2O3S — CID 122545637

IUPACethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c2c1CS(=O)c1ccccc1-2
InChIInChI=1S/C19H15FN2O3S/c1-2-25-19(23)17-15-11-26(24)16-9-4-3-8-14(16)18(15)22(21-17)13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3
InChIKeyVYEKTWUBBHYLJI-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.48
Rot. Bonds3

About ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 122545637) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID122545637
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Nameethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c2c1CS(=O)c1ccccc1-2
InChIInChI=1S/C19H15FN2O3S/c1-2-25-19(23)17-15-11-26(24)16-9-4-3-8-14(16)18(15)22(21-17)13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3
InChIKeyVYEKTWUBBHYLJI-UHFFFAOYSA-N
XLogP3.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-oxo-1-(3-phenylmethoxyphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123152968
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
CID 67787723
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030996
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 122545637) is ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c2c1CS(=O)c1ccccc1-2.
What is the InChIKey of ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is VYEKTWUBBHYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c1-2-25-19(23)17-15-11-26(24)16-9-4-3-8-14(16)18(15)22(21-17)13-7-5-6-12(20)10-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 122545637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).