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

C20H17N9 — CID 162644467

IUPAC3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)n1
InChIInChI=1S/C20H17N9/c1-27-7-3-16(26-27)17-13-28-18(2-6-23-28)19(25-17)15-11-24-29(12-15)20(4-5-21)8-14(9-20)10-22/h2-3,6-7,11-14H,4,8-9H2,1H3
InChIKeyKOOMDXSXMHFXMV-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.54
Rot. Bonds4

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

3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 162644467) has the molecular formula C20H17N9 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID162644467
Molecular FormulaC20H17N9
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)n1
InChIInChI=1S/C20H17N9/c1-27-7-3-16(26-27)17-13-28-18(2-6-23-28)19(25-17)15-11-24-29(12-15)20(4-5-21)8-14(9-20)10-22/h2-3,6-7,11-14H,4,8-9H2,1H3
InChIKeyKOOMDXSXMHFXMV-UHFFFAOYSA-N
XLogP2.54
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 162644467) is 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is Cn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)n1.
What is the InChIKey of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is KOOMDXSXMHFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9/c1-27-7-3-16(26-27)17-13-28-18(2-6-23-28)19(25-17)15-11-24-29(12-15)20(4-5-21)8-14(9-20)10-22/h2-3,6-7,11-14H,4,8-9H2,1H3.
What are the key properties of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 162644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).