[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane

C30H25FN4OS — CID 177000676

IUPAC[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(=O)c2cccc3ccccc23)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C30H25FN4OS/c1-18(2)29-28(20-11-13-22(31)14-12-20)24-15-21-17-32-34-26(21)16-25(24)30(33-29)35-37(3,36)27-10-6-8-19-7-4-5-9-23(19)27/h4-18H,1-3H3,(H,32,34)
InChIKeyNSHIEELYUHGILU-UHFFFAOYSA-N
MW508.62 g/mol
LogP7.98
Rot. Bonds4

About [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane

[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane (PubChem CID 177000676) has the molecular formula C30H25FN4OS and a molecular weight of 508.62 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane
PubChem CID177000676
Molecular FormulaC30H25FN4OS
Molecular Weight508.62 g/mol
Exact Mass508.17
IUPAC Name[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(=O)c2cccc3ccccc23)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C30H25FN4OS/c1-18(2)29-28(20-11-13-22(31)14-12-20)24-15-21-17-32-34-26(21)16-25(24)30(33-29)35-37(3,36)27-10-6-8-19-7-4-5-9-23(19)27/h4-18H,1-3H3,(H,32,34)
InChIKeyNSHIEELYUHGILU-UHFFFAOYSA-N
XLogP7.98
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane?
The IUPAC name of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane (CID 177000676) is [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane.
What is the SMILES notation for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane?
The canonical SMILES for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane is CC(C)c1nc(N=S(C)(=O)c2cccc3ccccc23)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane?
The InChIKey is NSHIEELYUHGILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4OS/c1-18(2)29-28(20-11-13-22(31)14-12-20)24-15-21-17-32-34-26(21)16-25(24)30(33-29)35-37(3,36)27-10-6-8-19-7-4-5-9-23(19)27/h4-18H,1-3H3,(H,32,34).
What are the key properties of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane?
[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane has a molecular weight of 508.62 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-naphthalen-1-yl-oxo-λ6-sulfane is sourced from PubChem (CID 177000676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).