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

C23H23FN4OS — CID 177000678

IUPACcyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(=O)C2CC2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4OS/c1-13(2)22-21(14-4-6-16(24)7-5-14)18-10-15-12-25-27-20(15)11-19(18)23(26-22)28-30(3,29)17-8-9-17/h4-7,10-13,17H,8-9H2,1-3H3,(H,25,27)
InChIKeyPEVIQIMAQHUTDR-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.93
Rot. Bonds4

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

cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane (PubChem CID 177000678) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Namecyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane
PubChem CID177000678
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Namecyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(=O)C2CC2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4OS/c1-13(2)22-21(14-4-6-16(24)7-5-14)18-10-15-12-25-27-20(15)11-19(18)23(26-22)28-30(3,29)17-8-9-17/h4-7,10-13,17H,8-9H2,1-3H3,(H,25,27)
InChIKeyPEVIQIMAQHUTDR-UHFFFAOYSA-N
XLogP5.93
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane?
The IUPAC name of cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane (CID 177000678) is cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane?
The canonical SMILES for cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane is CC(C)c1nc(N=S(C)(=O)C2CC2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane?
The InChIKey is PEVIQIMAQHUTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-13(2)22-21(14-4-6-16(24)7-5-14)18-10-15-12-25-27-20(15)11-19(18)23(26-22)28-30(3,29)17-8-9-17/h4-7,10-13,17H,8-9H2,1-3H3,(H,25,27).
What are the key properties of cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane?
cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane has a molecular weight of 422.53 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 177000678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).