1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone

C18H24N6O — CID 110242456

IUPAC1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
SMILESNCCn1nc(C2CCN(C(=O)CC3C=CCC3)C2)c2nccnc21
InChIInChI=1S/C18H24N6O/c19-6-10-24-18-17(20-7-8-21-18)16(22-24)14-5-9-23(12-14)15(25)11-13-3-1-2-4-13/h1,3,7-8,13-14H,2,4-6,9-12,19H2
InChIKeyYUWHSGZSRVJYKT-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.46
Rot. Bonds5

About 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone

1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone (PubChem CID 110242456) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone.

Molecular Properties

Compound Name1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
PubChem CID110242456
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone
SMILESNCCn1nc(C2CCN(C(=O)CC3C=CCC3)C2)c2nccnc21
InChIInChI=1S/C18H24N6O/c19-6-10-24-18-17(20-7-8-21-18)16(22-24)14-5-9-23(12-14)15(25)11-13-3-1-2-4-13/h1,3,7-8,13-14H,2,4-6,9-12,19H2
InChIKeyYUWHSGZSRVJYKT-UHFFFAOYSA-N
XLogP1.46
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?
The IUPAC name of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone (CID 110242456) is 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone.
What is the SMILES notation for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?
The canonical SMILES for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone is NCCn1nc(C2CCN(C(=O)CC3C=CCC3)C2)c2nccnc21.
What is the InChIKey of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?
The InChIKey is YUWHSGZSRVJYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c19-6-10-24-18-17(20-7-8-21-18)16(22-24)14-5-9-23(12-14)15(25)11-13-3-1-2-4-13/h1,3,7-8,13-14H,2,4-6,9-12,19H2.
What are the key properties of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone?
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone has a molecular weight of 340.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-cyclopent-2-en-1-ylethanone is sourced from PubChem (CID 110242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).