5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H15N7O — CID 90454710

About 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454710) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 90454710
• Molecular Formula: C16H15N7O
• Molecular Weight: 321.34 g/mol
• Exact Mass: 321.13
• IUPAC Name: 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: CC(C)c1c(-c2cnn(CCC#N)c2)nc2c(C#N)c[nH]n2c1=O
• InChI: InChI=1S/C16H15N7O/c1-10(2)13-14(12-8-19-22(9-12)5-3-4-17)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,20H,3,5H2,1-2H3
• InChIKey: VZTGIKDNTNDOPE-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 115.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.34
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The IUPAC name of 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454710) is 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

What is the SMILES notation for 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The canonical SMILES for 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(CCC#N)c2)nc2c(C#N)c[nH]n2c1=O.

What is the InChIKey of 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The InChIKey is VZTGIKDNTNDOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-10(2)13-14(12-8-19-22(9-12)5-3-4-17)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,20H,3,5H2,1-2H3.

What are the key properties of 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-cyanoethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).