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

C18H16N6OS — CID 90454665

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

7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454665) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 90454665
• Molecular Formula: C18H16N6OS
• Molecular Weight: 364.43 g/mol
• Exact Mass: 364.11
• IUPAC Name: 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: CC(C)c1c(-c2cnn(Cc3ccsc3)c2)nc2c(C#N)c[nH]n2c1=O
• InChI: InChI=1S/C18H16N6OS/c1-11(2)15-16(22-17-13(5-19)6-21-24(17)18(15)25)14-7-20-23(9-14)8-12-3-4-26-10-12/h3-4,6-7,9-11,21H,8H2,1-2H3
• InChIKey: WFZNZGPZPKOQBZ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.43
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454665) is 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(Cc3ccsc3)c2)nc2c(C#N)c[nH]n2c1=O.

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

The InChIKey is WFZNZGPZPKOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-11(2)15-16(22-17-13(5-19)6-21-24(17)18(15)25)14-7-20-23(9-14)8-12-3-4-26-10-12/h3-4,6-7,9-11,21H,8H2,1-2H3.

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

7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-oxo-6-propan-2-yl-5-[1-(thiophen-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).