1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone

C20H18N4O — CID 5063441

IUPAC1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1
InChIInChI=1S/C20H18N4O/c1-12-18-19(21-15-10-8-14(9-11-15)13(2)25)16-6-4-5-7-17(16)22-20(18)24(3)23-12/h4-11H,1-3H3,(H,21,22)
InChIKeyZZRNKPCSGRZZDS-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.38
Rot. Bonds3

About 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone

1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone (PubChem CID 5063441) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone
PubChem CID5063441
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1
InChIInChI=1S/C20H18N4O/c1-12-18-19(21-15-10-8-14(9-11-15)13(2)25)16-6-4-5-7-17(16)22-20(18)24(3)23-12/h4-11H,1-3H3,(H,21,22)
InChIKeyZZRNKPCSGRZZDS-UHFFFAOYSA-N
XLogP4.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone (CID 5063441) is 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1.
What is the InChIKey of 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone?
The InChIKey is ZZRNKPCSGRZZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-12-18-19(21-15-10-8-14(9-11-15)13(2)25)16-6-4-5-7-17(16)22-20(18)24(3)23-12/h4-11H,1-3H3,(H,21,22).
What are the key properties of 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone?
1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone has a molecular weight of 330.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 5063441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).