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

C21H20N10 — CID 155195695

IUPAC3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCNc1nn(C2(CC#N)CC(C#N)C2)cc1-c1nc(-c2cnn(C)c2)cn2nccc12
InChIInChI=1S/C21H20N10/c1-24-20-16(12-31(28-20)21(4-5-22)7-14(8-21)9-23)19-18-3-6-25-30(18)13-17(27-19)15-10-26-29(2)11-15/h3,6,10-14H,4,7-8H2,1-2H3,(H,24,28)
InChIKeyGVZIGWRNCRFSBD-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.58
Rot. Bonds5

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

3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 155195695) has the molecular formula C21H20N10 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID155195695
Molecular FormulaC21H20N10
Molecular Weight412.46 g/mol
Exact Mass412.19
IUPAC Name3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCNc1nn(C2(CC#N)CC(C#N)C2)cc1-c1nc(-c2cnn(C)c2)cn2nccc12
InChIInChI=1S/C21H20N10/c1-24-20-16(12-31(28-20)21(4-5-22)7-14(8-21)9-23)19-18-3-6-25-30(18)13-17(27-19)15-10-26-29(2)11-15/h3,6,10-14H,4,7-8H2,1-2H3,(H,24,28)
InChIKeyGVZIGWRNCRFSBD-UHFFFAOYSA-N
XLogP2.58
TPSA125.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 155195695) is 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(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-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is CNc1nn(C2(CC#N)CC(C#N)C2)cc1-c1nc(-c2cnn(C)c2)cn2nccc12.
What is the InChIKey of 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is GVZIGWRNCRFSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N10/c1-24-20-16(12-31(28-20)21(4-5-22)7-14(8-21)9-23)19-18-3-6-25-30(18)13-17(27-19)15-10-26-29(2)11-15/h3,6,10-14H,4,7-8H2,1-2H3,(H,24,28).
What are the key properties of 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[3-(methylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155195695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).