[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane

C22H21FN4OS — CID 177000711

IUPAC[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane
SMILESCCS(C)(=O)=Nc1nc(C2CC2)c(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H21FN4OS/c1-3-29(2,28)27-22-18-11-19-15(12-24-26-19)10-17(18)20(21(25-22)14-4-5-14)13-6-8-16(23)9-7-13/h6-12,14H,3-5H2,1-2H3,(H,24,26)
InChIKeyUFUHSUPFEUOVTF-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.54
Rot. Bonds4

About [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane

[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane (PubChem CID 177000711) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane
PubChem CID177000711
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane
SMILESCCS(C)(=O)=Nc1nc(C2CC2)c(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H21FN4OS/c1-3-29(2,28)27-22-18-11-19-15(12-24-26-19)10-17(18)20(21(25-22)14-4-5-14)13-6-8-16(23)9-7-13/h6-12,14H,3-5H2,1-2H3,(H,24,26)
InChIKeyUFUHSUPFEUOVTF-UHFFFAOYSA-N
XLogP5.54
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane?
The IUPAC name of [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane (CID 177000711) is [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane?
The canonical SMILES for [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane is CCS(C)(=O)=Nc1nc(C2CC2)c(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane?
The InChIKey is UFUHSUPFEUOVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-3-29(2,28)27-22-18-11-19-15(12-24-26-19)10-17(18)20(21(25-22)14-4-5-14)13-6-8-16(23)9-7-13/h6-12,14H,3-5H2,1-2H3,(H,24,26).
What are the key properties of [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane?
[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane has a molecular weight of 408.50 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-ethyl-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 177000711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).