3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

C21H19N9O — CID 130339317

IUPAC3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)c(CO)n1
InChIInChI=1S/C21H19N9O/c1-28-11-16(18(13-31)27-28)17-12-29-19(2-5-24-29)20(26-17)15-9-25-30(10-15)21(3-4-22)6-14(7-21)8-23/h2,5,9-12,14,31H,3,6-7,13H2,1H3
InChIKeyPNXPVLXBFKTRBS-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.03
Rot. Bonds5

About 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 130339317) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID130339317
Molecular FormulaC21H19N9O
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC Name3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)c(CO)n1
InChIInChI=1S/C21H19N9O/c1-28-11-16(18(13-31)27-28)17-12-29-19(2-5-24-29)20(26-17)15-9-25-30(10-15)21(3-4-22)6-14(7-21)8-23/h2,5,9-12,14,31H,3,6-7,13H2,1H3
InChIKeyPNXPVLXBFKTRBS-UHFFFAOYSA-N
XLogP2.03
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 130339317) is 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)c(CO)n1.
What is the InChIKey of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is PNXPVLXBFKTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O/c1-28-11-16(18(13-31)27-28)17-12-29-19(2-5-24-29)20(26-17)15-9-25-30(10-15)21(3-4-22)6-14(7-21)8-23/h2,5,9-12,14,31H,3,6-7,13H2,1H3.
What are the key properties of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 413.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 130339317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).