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

C20H19N9O — CID 162659816

IUPAC2-[1-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIInChI=1S/C20H19N9O/c1-14(30)27-12-20(13-27,4-5-21)29-10-16(8-24-29)19-18-3-6-22-28(18)11-17(25-19)15-7-23-26(2)9-15/h3,6-11H,4,12-13H2,1-2H3
InChIKeyCEHZQEMKQOINPA-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.46
Rot. Bonds4

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

2-[1-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 162659816) has the molecular formula C20H19N9O and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[1-acetyl-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-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID162659816
Molecular FormulaC20H19N9O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name2-[1-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIInChI=1S/C20H19N9O/c1-14(30)27-12-20(13-27,4-5-21)29-10-16(8-24-29)19-18-3-6-22-28(18)11-17(25-19)15-7-23-26(2)9-15/h3,6-11H,4,12-13H2,1-2H3
InChIKeyCEHZQEMKQOINPA-UHFFFAOYSA-N
XLogP1.46
TPSA109.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(Cyanomethyl)-3-(4-(6-(1-methylpyrazol-4-yl)pyrazolo(1,5-a)pyrazin-4-yl)pyrazol-1-yl)cyclobutane-1-carbonitrile
CID 130339268
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
US10144738, Example 7
CID 130339265
US10144738, Example 11
CID 130339270
US10144738, Example 15
CID 130339280
2-[1-Ethyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 130380621
3-(Cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 162644467
3-(cyanomethyl)-3-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 162644679
3-(cyanomethyl)-3-[4-[6-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 162651781
2-[1-(Cyclopropylmethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 162659852
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
US10189845, Example 48
CID 121390964

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-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-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 162659816) is 2-[1-acetyl-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-acetyl-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-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1.
What is the InChIKey of 2-[1-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CEHZQEMKQOINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O/c1-14(30)27-12-20(13-27,4-5-21)29-10-16(8-24-29)19-18-3-6-22-28(18)11-17(25-19)15-7-23-26(2)9-15/h3,6-11H,4,12-13H2,1-2H3.
What are the key properties of 2-[1-acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-acetyl-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 401.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-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 162659816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).