1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine

C18H17BrN6O — CID 90104201

IUPAC1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine
SMILESBrc1[nH]nc2c(Nc3cnn(C4CCOCC4)c3)nc3ccccc3c12
InChIInChI=1S/C18H17BrN6O/c19-17-15-13-3-1-2-4-14(13)22-18(16(15)23-24-17)21-11-9-20-25(10-11)12-5-7-26-8-6-12/h1-4,9-10,12H,5-8H2,(H,21,22)(H,23,24)
InChIKeyOUEGCBBFANMVMQ-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.17
Rot. Bonds3

About 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine

1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine (PubChem CID 90104201) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine.

Molecular Properties

Compound Name1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine
PubChem CID90104201
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine
SMILESBrc1[nH]nc2c(Nc3cnn(C4CCOCC4)c3)nc3ccccc3c12
InChIInChI=1S/C18H17BrN6O/c19-17-15-13-3-1-2-4-14(13)22-18(16(15)23-24-17)21-11-9-20-25(10-11)12-5-7-26-8-6-12/h1-4,9-10,12H,5-8H2,(H,21,22)(H,23,24)
InChIKeyOUEGCBBFANMVMQ-UHFFFAOYSA-N
XLogP4.17
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine?
The IUPAC name of 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine (CID 90104201) is 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine.
What is the SMILES notation for 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine?
The canonical SMILES for 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine is Brc1[nH]nc2c(Nc3cnn(C4CCOCC4)c3)nc3ccccc3c12.
What is the InChIKey of 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine?
The InChIKey is OUEGCBBFANMVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O/c19-17-15-13-3-1-2-4-14(13)22-18(16(15)23-24-17)21-11-9-20-25(10-11)12-5-7-26-8-6-12/h1-4,9-10,12H,5-8H2,(H,21,22)(H,23,24).
What are the key properties of 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine?
1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine has a molecular weight of 413.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-c]quinolin-4-amine is sourced from PubChem (CID 90104201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).