2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid

C21H16N4O4 — CID 56592171

IUPAC2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC(=O)O)c2cc1OC
InChIInChI=1S/C21H16N4O4/c1-28-17-7-14-15(8-18(17)29-2)23-10-16-20(14)21(24-25(16)11-19(26)27)13-5-3-12(9-22)4-6-13/h3-8,10H,11H2,1-2H3,(H,26,27)
InChIKeyBNDVFDNIYACGRK-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.22
Rot. Bonds5

About 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid

2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid (PubChem CID 56592171) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid
PubChem CID56592171
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC(=O)O)c2cc1OC
InChIInChI=1S/C21H16N4O4/c1-28-17-7-14-15(8-18(17)29-2)23-10-16-20(14)21(24-25(16)11-19(26)27)13-5-3-12(9-22)4-6-13/h3-8,10H,11H2,1-2H3,(H,26,27)
InChIKeyBNDVFDNIYACGRK-UHFFFAOYSA-N
XLogP3.22
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid (CID 56592171) is 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3CC(=O)O)c2cc1OC.
What is the InChIKey of 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid?
The InChIKey is BNDVFDNIYACGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-28-17-7-14-15(8-18(17)29-2)23-10-16-20(14)21(24-25(16)11-19(26)27)13-5-3-12(9-22)4-6-13/h3-8,10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid?
2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid has a molecular weight of 388.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid is sourced from PubChem (CID 56592171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).