1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide

C23H21FN4OS — CID 177000677

IUPAC1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide
SMILESO=S1(=Nc2nc(C3CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CCCC1
InChIInChI=1S/C23H21FN4OS/c24-17-7-5-14(6-8-17)21-18-11-16-13-25-27-20(16)12-19(18)23(26-22(21)15-3-4-15)28-30(29)9-1-2-10-30/h5-8,11-13,15H,1-4,9-10H2,(H,25,27)
InChIKeyDKTVDHMOIYSOKU-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.69
Rot. Bonds3

About 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide

1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide (PubChem CID 177000677) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide.

Molecular Properties

Compound Name1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide
PubChem CID177000677
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide
SMILESO=S1(=Nc2nc(C3CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CCCC1
InChIInChI=1S/C23H21FN4OS/c24-17-7-5-14(6-8-17)21-18-11-16-13-25-27-20(16)12-19(18)23(26-22(21)15-3-4-15)28-30(29)9-1-2-10-30/h5-8,11-13,15H,1-4,9-10H2,(H,25,27)
InChIKeyDKTVDHMOIYSOKU-UHFFFAOYSA-N
XLogP5.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide?
The IUPAC name of 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide (CID 177000677) is 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide.
What is the SMILES notation for 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide?
The canonical SMILES for 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide is O=S1(=Nc2nc(C3CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CCCC1.
What is the InChIKey of 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide?
The InChIKey is DKTVDHMOIYSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c24-17-7-5-14(6-8-17)21-18-11-16-13-25-27-20(16)12-19(18)23(26-22(21)15-3-4-15)28-30(29)9-1-2-10-30/h5-8,11-13,15H,1-4,9-10H2,(H,25,27).
What are the key properties of 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide?
1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide has a molecular weight of 420.51 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]thiolane 1-oxide is sourced from PubChem (CID 177000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).