methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate

C28H21FN4O4 — CID 56592699

IUPACmethyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(Oc1cc2c(cc1OC)ncc1c2c(-c2ccc(C#N)cc2)nn1C)c1ccc(F)cc1
InChIInChI=1S/C28H21FN4O4/c1-33-22-15-31-21-13-23(35-2)24(37-27(28(34)36-3)18-8-10-19(29)11-9-18)12-20(21)25(22)26(32-33)17-6-4-16(14-30)5-7-17/h4-13,15,27H,1-3H3
InChIKeyAJBPZPFVJSYSMM-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.10
Rot. Bonds6

About methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate

methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate (PubChem CID 56592699) has the molecular formula C28H21FN4O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate
PubChem CID56592699
Molecular FormulaC28H21FN4O4
Molecular Weight496.50 g/mol
Exact Mass496.15
IUPAC Namemethyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(Oc1cc2c(cc1OC)ncc1c2c(-c2ccc(C#N)cc2)nn1C)c1ccc(F)cc1
InChIInChI=1S/C28H21FN4O4/c1-33-22-15-31-21-13-23(35-2)24(37-27(28(34)36-3)18-8-10-19(29)11-9-18)12-20(21)25(22)26(32-33)17-6-4-16(14-30)5-7-17/h4-13,15,27H,1-3H3
InChIKeyAJBPZPFVJSYSMM-UHFFFAOYSA-N
XLogP5.10
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate (CID 56592699) is methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate is COC(=O)C(Oc1cc2c(cc1OC)ncc1c2c(-c2ccc(C#N)cc2)nn1C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate?
The InChIKey is AJBPZPFVJSYSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4/c1-33-22-15-31-21-13-23(35-2)24(37-27(28(34)36-3)18-8-10-19(29)11-9-18)12-20(21)25(22)26(32-33)17-6-4-16(14-30)5-7-17/h4-13,15,27H,1-3H3.
What are the key properties of methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate?
methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate has a molecular weight of 496.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 56592699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).