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

C18H20N6O — CID 90454617

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

5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454617) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 90454617
• Molecular Formula: C18H20N6O
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.17
• IUPAC Name: 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: CC(C)c1c(-c2cnn(CCC3CC3)c2)nc2c(C#N)c[nH]n2c1=O
• InChI: InChI=1S/C18H20N6O/c1-11(2)15-16(14-9-20-23(10-14)6-5-12-3-4-12)22-17-13(7-19)8-21-24(17)18(15)25/h8-12,21H,3-6H2,1-2H3
• InChIKey: KOQYOKQMXYOAMU-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454617) is 5-[1-(2-cyclopropylethyl)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-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The canonical SMILES for 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(CCC3CC3)c2)nc2c(C#N)c[nH]n2c1=O.

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

The InChIKey is KOQYOKQMXYOAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-11(2)15-16(14-9-20-23(10-14)6-5-12-3-4-12)22-17-13(7-19)8-21-24(17)18(15)25/h8-12,21H,3-6H2,1-2H3.

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

5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).