6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C14H8Cl3N5 — CID 134210914

IUPAC6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(Cl)nc21
InChIInChI=1S/C14H8Cl3N5/c1-7(9-3-2-8(15)4-10(9)16)22-14-13(11(5-18)21-22)19-6-12(17)20-14/h2-4,6-7H,1H3/t7-/m1/s1
InChIKeyAHONJPFWKBYTBV-SSDOTTSWSA-N
MW352.61 g/mol
LogP4.27
Rot. Bonds2

About 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134210914) has the molecular formula C14H8Cl3N5 and a molecular weight of 352.61 g/mol. Its IUPAC name is 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134210914
Molecular FormulaC14H8Cl3N5
Molecular Weight352.61 g/mol
Exact Mass350.98
IUPAC Name6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(Cl)nc21
InChIInChI=1S/C14H8Cl3N5/c1-7(9-3-2-8(15)4-10(9)16)22-14-13(11(5-18)21-22)19-6-12(17)20-14/h2-4,6-7H,1H3/t7-/m1/s1
InChIKeyAHONJPFWKBYTBV-SSDOTTSWSA-N
XLogP4.27
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134210914) is 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(Cl)nc21.
What is the InChIKey of 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is AHONJPFWKBYTBV-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H8Cl3N5/c1-7(9-3-2-8(15)4-10(9)16)22-14-13(11(5-18)21-22)19-6-12(17)20-14/h2-4,6-7H,1H3/t7-/m1/s1.
What are the key properties of 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 352.61 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134210914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).