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

C20H18F3N9 — CID 155804555

IUPAC2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n2)cn1
InChIInChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
InChIKeyCVWIGSVNTPFWIS-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.48
Rot. Bonds5

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

2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (PubChem CID 155804555) has the molecular formula C20H18F3N9 and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
PubChem CID155804555
Molecular FormulaC20H18F3N9
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Name2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n2)cn1
InChIInChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
InChIKeyCVWIGSVNTPFWIS-UHFFFAOYSA-N
XLogP2.48
TPSA92.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (CID 155804555) is 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n2)cn1.
What is the InChIKey of 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The InChIKey is CVWIGSVNTPFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3.
What are the key properties of 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile has a molecular weight of 441.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155804555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).