4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C21H15N5O2 — CID 56592091

IUPAC4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC#N)c2cc1OC
InChIInChI=1S/C21H15N5O2/c1-27-18-9-15-16(10-19(18)28-2)24-12-17-20(15)21(25-26(17)8-7-22)14-5-3-13(11-23)4-6-14/h3-6,9-10,12H,8H2,1-2H3
InChIKeyUBGZRGSMMPJBOE-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.66
Rot. Bonds4

About 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56592091) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56592091
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC#N)c2cc1OC
InChIInChI=1S/C21H15N5O2/c1-27-18-9-15-16(10-19(18)28-2)24-12-17-20(15)21(25-26(17)8-7-22)14-5-3-13(11-23)4-6-14/h3-6,9-10,12H,8H2,1-2H3
InChIKeyUBGZRGSMMPJBOE-UHFFFAOYSA-N
XLogP3.66
TPSA96.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56592091) is 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC#N)c2cc1OC.
What is the InChIKey of 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is UBGZRGSMMPJBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c1-27-18-9-15-16(10-19(18)28-2)24-12-17-20(15)21(25-26(17)8-7-22)14-5-3-13(11-23)4-6-14/h3-6,9-10,12H,8H2,1-2H3.
What are the key properties of 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56592091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).