1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine

C17H19ClN6 — CID 134379139

IUPAC1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine
SMILESNC1CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C17H19ClN6/c18-13-6-2-1-5-12(13)15-16-17(23-22-15)21-14(10-20-16)24-8-3-4-11(19)7-9-24/h1-2,5-6,10-11H,3-4,7-9,19H2,(H,21,22,23)
InChIKeySRMISDYWZLVEFR-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.99
Rot. Bonds2

About 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine

1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine (PubChem CID 134379139) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine
PubChem CID134379139
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine
SMILESNC1CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C17H19ClN6/c18-13-6-2-1-5-12(13)15-16-17(23-22-15)21-14(10-20-16)24-8-3-4-11(19)7-9-24/h1-2,5-6,10-11H,3-4,7-9,19H2,(H,21,22,23)
InChIKeySRMISDYWZLVEFR-UHFFFAOYSA-N
XLogP2.99
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine?
The IUPAC name of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine (CID 134379139) is 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine?
The canonical SMILES for 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine is NC1CCCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine?
The InChIKey is SRMISDYWZLVEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c18-13-6-2-1-5-12(13)15-16-17(23-22-15)21-14(10-20-16)24-8-3-4-11(19)7-9-24/h1-2,5-6,10-11H,3-4,7-9,19H2,(H,21,22,23).
What are the key properties of 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine?
1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine has a molecular weight of 342.83 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine is sourced from PubChem (CID 134379139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).