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

C18H20N6OS — CID 177000924

IUPACdimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(C)=O)c2cc3[nH]ncc3cc2c1-c1cn[nH]c1
InChIInChI=1S/C18H20N6OS/c1-10(2)17-16(12-8-19-20-9-12)13-5-11-7-21-23-15(11)6-14(13)18(22-17)24-26(3,4)25/h5-10H,1-4H3,(H,19,20)(H,21,23)
InChIKeyCJYWDHQEWOCQMB-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.98
Rot. Bonds3

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

dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane (PubChem CID 177000924) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane
PubChem CID177000924
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Namedimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(C)=O)c2cc3[nH]ncc3cc2c1-c1cn[nH]c1
InChIInChI=1S/C18H20N6OS/c1-10(2)17-16(12-8-19-20-9-12)13-5-11-7-21-23-15(11)6-14(13)18(22-17)24-26(3,4)25/h5-10H,1-4H3,(H,19,20)(H,21,23)
InChIKeyCJYWDHQEWOCQMB-UHFFFAOYSA-N
XLogP3.98
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane?
The IUPAC name of dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane (CID 177000924) is dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane.
What is the SMILES notation for dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane?
The canonical SMILES for dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane is CC(C)c1nc(N=S(C)(C)=O)c2cc3[nH]ncc3cc2c1-c1cn[nH]c1.
What is the InChIKey of dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane?
The InChIKey is CJYWDHQEWOCQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-10(2)17-16(12-8-19-20-9-12)13-5-11-7-21-23-15(11)6-14(13)18(22-17)24-26(3,4)25/h5-10H,1-4H3,(H,19,20)(H,21,23).
What are the key properties of dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane?
dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane has a molecular weight of 368.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane is sourced from PubChem (CID 177000924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).