2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine

C18H21ClN6 — CID 110242363

IUPAC2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
SMILESNCCn1nc(C2CCN(Cc3ccccc3Cl)C2)c2nccnc21
InChIInChI=1S/C18H21ClN6/c19-15-4-2-1-3-13(15)11-24-9-5-14(12-24)16-17-18(22-8-7-21-17)25(23-16)10-6-20/h1-4,7-8,14H,5-6,9-12,20H2
InChIKeyIJTZBSMQDSVKRN-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.43
Rot. Bonds5

About 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine

2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine (PubChem CID 110242363) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
PubChem CID110242363
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine
SMILESNCCn1nc(C2CCN(Cc3ccccc3Cl)C2)c2nccnc21
InChIInChI=1S/C18H21ClN6/c19-15-4-2-1-3-13(15)11-24-9-5-14(12-24)16-17-18(22-8-7-21-17)25(23-16)10-6-20/h1-4,7-8,14H,5-6,9-12,20H2
InChIKeyIJTZBSMQDSVKRN-UHFFFAOYSA-N
XLogP2.43
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The IUPAC name of 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine (CID 110242363) is 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The canonical SMILES for 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine is NCCn1nc(C2CCN(Cc3ccccc3Cl)C2)c2nccnc21.
What is the InChIKey of 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
The InChIKey is IJTZBSMQDSVKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c19-15-4-2-1-3-13(15)11-24-9-5-14(12-24)16-17-18(22-8-7-21-17)25(23-16)10-6-20/h1-4,7-8,14H,5-6,9-12,20H2.
What are the key properties of 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine?
2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine has a molecular weight of 356.86 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethanamine is sourced from PubChem (CID 110242363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).