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

C20H18N6O — CID 90454627

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

5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454627) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 90454627
• Molecular Formula: C20H18N6O
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.15
• IUPAC Name: 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: CC(C)c1c(-c2cnn(Cc3ccccc3)c2)nc2c(C#N)c[nH]n2c1=O
• InChI: InChI=1S/C20H18N6O/c1-13(2)17-18(24-19-15(8-21)9-23-26(19)20(17)27)16-10-22-25(12-16)11-14-6-4-3-5-7-14/h3-7,9-10,12-13,23H,11H2,1-2H3
• InChIKey: JYGIETHYLDIACG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454627) is 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(Cc3ccccc3)c2)nc2c(C#N)c[nH]n2c1=O.

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

The InChIKey is JYGIETHYLDIACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-13(2)17-18(24-19-15(8-21)9-23-26(19)20(17)27)16-10-22-25(12-16)11-14-6-4-3-5-7-14/h3-7,9-10,12-13,23H,11H2,1-2H3.

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

5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).