3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile

C14H10Cl2N4 — CID 124926953

IUPAC3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c2nc3cccc(Cl)c3c(Cl)c12
InChIInChI=1S/C14H10Cl2N4/c1-8-11-13(16)12-9(15)4-2-5-10(12)18-14(11)20(19-8)7-3-6-17/h2,4-5H,3,7H2,1H3
InChIKeyMWMIGTZQAGGDSI-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.11
Rot. Bonds2

About 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile

3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile (PubChem CID 124926953) has the molecular formula C14H10Cl2N4 and a molecular weight of 305.17 g/mol. Its IUPAC name is 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
PubChem CID124926953
Molecular FormulaC14H10Cl2N4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c2nc3cccc(Cl)c3c(Cl)c12
InChIInChI=1S/C14H10Cl2N4/c1-8-11-13(16)12-9(15)4-2-5-10(12)18-14(11)20(19-8)7-3-6-17/h2,4-5H,3,7H2,1H3
InChIKeyMWMIGTZQAGGDSI-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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
The IUPAC name of 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile (CID 124926953) is 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
The canonical SMILES for 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile is Cc1nn(CCC#N)c2nc3cccc(Cl)c3c(Cl)c12.
What is the InChIKey of 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
The InChIKey is MWMIGTZQAGGDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4/c1-8-11-13(16)12-9(15)4-2-5-10(12)18-14(11)20(19-8)7-3-6-17/h2,4-5H,3,7H2,1H3.
What are the key properties of 3-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile?
3-(4,5-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-(4,5-dichloro-3-methylpyrazolo[3,4-b]quinolin-1-yl)propanenitrile is sourced from PubChem (CID 124926953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).