methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate

C21H16N4O4 — CID 56592176

IUPACmethyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate
SMILESCOC(=O)c1cc(-c2n[nH]c3cnc4cc(OC)c(OC)cc4c23)ccc1C#N
InChIInChI=1S/C21H16N4O4/c1-27-17-7-14-15(8-18(17)28-2)23-10-16-19(14)20(25-24-16)11-4-5-12(9-22)13(6-11)21(26)29-3/h4-8,10H,1-3H3,(H,24,25)
InChIKeyPPAGWOOHJUUOLU-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate

methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate (PubChem CID 56592176) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate
PubChem CID56592176
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Namemethyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate
SMILESCOC(=O)c1cc(-c2n[nH]c3cnc4cc(OC)c(OC)cc4c23)ccc1C#N
InChIInChI=1S/C21H16N4O4/c1-27-17-7-14-15(8-18(17)28-2)23-10-16-19(14)20(25-24-16)11-4-5-12(9-22)13(6-11)21(26)29-3/h4-8,10H,1-3H3,(H,24,25)
InChIKeyPPAGWOOHJUUOLU-UHFFFAOYSA-N
XLogP3.45
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate?
The IUPAC name of methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate (CID 56592176) is methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate.
What is the SMILES notation for methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate?
The canonical SMILES for methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate is COC(=O)c1cc(-c2n[nH]c3cnc4cc(OC)c(OC)cc4c23)ccc1C#N.
What is the InChIKey of methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate?
The InChIKey is PPAGWOOHJUUOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-27-17-7-14-15(8-18(17)28-2)23-10-16-19(14)20(25-24-16)11-4-5-12(9-22)13(6-11)21(26)29-3/h4-8,10H,1-3H3,(H,24,25).
What are the key properties of methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate?
methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate has a molecular weight of 388.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate is sourced from PubChem (CID 56592176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).