3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile

C14H10Cl2N4 — CID 124927102

IUPAC3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c2nc3ccc(Cl)cc3c(Cl)c12
InChIInChI=1S/C14H10Cl2N4/c1-8-12-13(16)10-7-9(15)3-4-11(10)18-14(12)20(19-8)6-2-5-17/h3-4,7H,2,6H2,1H3
InChIKeyNYXGAEQHZUELCE-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.11
Rot. Bonds2

About 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile

3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile (PubChem CID 124927102) has the molecular formula C14H10Cl2N4 and a molecular weight of 305.17 g/mol. Its IUPAC name is 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
PubChem CID124927102
Molecular FormulaC14H10Cl2N4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c2nc3ccc(Cl)cc3c(Cl)c12
InChIInChI=1S/C14H10Cl2N4/c1-8-12-13(16)10-7-9(15)3-4-11(10)18-14(12)20(19-8)6-2-5-17/h3-4,7H,2,6H2,1H3
InChIKeyNYXGAEQHZUELCE-UHFFFAOYSA-N
XLogP4.11
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
CID 124926953
3,5-dichloro-2-ethylindazole
CID 84723698
ethyl 1-(2-cyanoethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2346899
3-bromo-5-chloro-2-ethylindazole
CID 84729523
3-(9-chlorophenanthridin-6-yl)propanenitrile
CID 90817000
3-(5-chloro-3-methylindazol-1-yl)propanoic acid
CID 84700878
3,6-dichloro-2-methylquinolin-4-amine
CID 121236621
6-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)propylamino]quinoline-4-carbonitrile
CID 133427882
3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane
CID 163229598
2-(5-chlorobenzotriazol-2-yl)acetonitrile
CID 83968956
2-(6-chloroindol-1-yl)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]acetamide
CID 51096811
1-(4,6-dichloro-2-methylquinolin-3-yl)ethanone
CID 139937864

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
The IUPAC name of 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile (CID 124927102) is 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
The canonical SMILES for 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile is Cc1nn(CCC#N)c2nc3ccc(Cl)cc3c(Cl)c12.
What is the InChIKey of 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
The InChIKey is NYXGAEQHZUELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4/c1-8-12-13(16)10-7-9(15)3-4-11(10)18-14(12)20(19-8)6-2-5-17/h3-4,7H,2,6H2,1H3.
What are the key properties of 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile has a molecular weight of 305.17 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile is sourced from PubChem (CID 124927102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).