2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile

C20H22N6 — CID 56899819

IUPAC2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile
SMILESCC(C)c1cc(N2CCN(c3ccccc3C#N)CC2)n2nccc2n1
InChIInChI=1S/C20H22N6/c1-15(2)17-13-20(26-19(23-17)7-8-22-26)25-11-9-24(10-12-25)18-6-4-3-5-16(18)14-21/h3-8,13,15H,9-12H2,1-2H3
InChIKeyROLLFXBRVSSPCA-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile

2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile (PubChem CID 56899819) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile
PubChem CID56899819
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile
SMILESCC(C)c1cc(N2CCN(c3ccccc3C#N)CC2)n2nccc2n1
InChIInChI=1S/C20H22N6/c1-15(2)17-13-20(26-19(23-17)7-8-22-26)25-11-9-24(10-12-25)18-6-4-3-5-16(18)14-21/h3-8,13,15H,9-12H2,1-2H3
InChIKeyROLLFXBRVSSPCA-UHFFFAOYSA-N
XLogP3.05
TPSA60.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile (CID 56899819) is 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile is CC(C)c1cc(N2CCN(c3ccccc3C#N)CC2)n2nccc2n1.
What is the InChIKey of 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile?
The InChIKey is ROLLFXBRVSSPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-15(2)17-13-20(26-19(23-17)7-8-22-26)25-11-9-24(10-12-25)18-6-4-3-5-16(18)14-21/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile?
2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile has a molecular weight of 346.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 56899819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).