2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile

C20H19N11 — CID 155195735

IUPAC2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(CC#N)C4)nc3N)n2)cn1
InChIInChI=1S/C20H19N11/c1-28-9-14(8-25-28)16-11-30-17(2-6-24-30)18(26-16)15-10-31(27-19(15)23)20(3-4-21)12-29(13-20)7-5-22/h2,6,8-11H,3,7,12-13H2,1H3,(H2,23,27)
InChIKeyFSUARNQWOQRAKZ-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.02
Rot. Bonds5

About 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile

2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile (PubChem CID 155195735) has the molecular formula C20H19N11 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile
PubChem CID155195735
Molecular FormulaC20H19N11
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(CC#N)C4)nc3N)n2)cn1
InChIInChI=1S/C20H19N11/c1-28-9-14(8-25-28)16-11-30-17(2-6-24-30)18(26-16)15-10-31(27-19(15)23)20(3-4-21)12-29(13-20)7-5-22/h2,6,8-11H,3,7,12-13H2,1H3,(H2,23,27)
InChIKeyFSUARNQWOQRAKZ-UHFFFAOYSA-N
XLogP1.02
TPSA142.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile (CID 155195735) is 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile is Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(CC#N)C4)nc3N)n2)cn1.
What is the InChIKey of 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile?
The InChIKey is FSUARNQWOQRAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N11/c1-28-9-14(8-25-28)16-11-30-17(2-6-24-30)18(26-16)15-10-31(27-19(15)23)20(3-4-21)12-29(13-20)7-5-22/h2,6,8-11H,3,7,12-13H2,1H3,(H2,23,27).
What are the key properties of 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile?
2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile has a molecular weight of 413.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(cyanomethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155195735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).