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

C20H21N9O — CID 162664855

IUPAC2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CCO)C4)c3)n2)cn1
InChIInChI=1S/C20H21N9O/c1-26-10-15(8-23-26)17-12-28-18(2-5-22-28)19(25-17)16-9-24-29(11-16)20(3-4-21)13-27(14-20)6-7-30/h2,5,8-12,30H,3,6-7,13-14H2,1H3
InChIKeyCGXWSPOCMLYPCZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP0.91
Rot. Bonds6

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

2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 162664855) has the molecular formula C20H21N9O and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID162664855
Molecular FormulaC20H21N9O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CCO)C4)c3)n2)cn1
InChIInChI=1S/C20H21N9O/c1-26-10-15(8-23-26)17-12-28-18(2-5-22-28)19(25-17)16-9-24-29(11-16)20(3-4-21)13-27(14-20)6-7-30/h2,5,8-12,30H,3,6-7,13-14H2,1H3
InChIKeyCGXWSPOCMLYPCZ-UHFFFAOYSA-N
XLogP0.91
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 162664855) is 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CCO)C4)c3)n2)cn1.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CGXWSPOCMLYPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O/c1-26-10-15(8-23-26)17-12-28-18(2-5-22-28)19(25-17)16-9-24-29(11-16)20(3-4-21)13-27(14-20)6-7-30/h2,5,8-12,30H,3,6-7,13-14H2,1H3.
What are the key properties of 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 403.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 162664855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).