5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H20N6O2S — CID 166265207

About 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 166265207) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 166265207
• Molecular Formula: C18H20N6O2S
• Molecular Weight: 384.47 g/mol
• Exact Mass: 384.14
• IUPAC Name: 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: Cc1csc(CN(Cc2cc(=O)n3[nH]cc(C#N)c3n2)CC2CCCO2)n1
• InChI: InChI=1S/C18H20N6O2S/c1-12-11-27-16(21-12)10-23(9-15-3-2-4-26-15)8-14-5-17(25)24-18(22-14)13(6-19)7-20-24/h5,7,11,15,20H,2-4,8-10H2,1H3
• InChIKey: URBOKGOWVGRXEJ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The IUPAC name of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 166265207) is 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

What is the SMILES notation for 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The canonical SMILES for 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1csc(CN(Cc2cc(=O)n3[nH]cc(C#N)c3n2)CC2CCCO2)n1.

What is the InChIKey of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The InChIKey is URBOKGOWVGRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-12-11-27-16(21-12)10-23(9-15-3-2-4-26-15)8-14-5-17(25)24-18(22-14)13(6-19)7-20-24/h5,7,11,15,20H,2-4,8-10H2,1H3.

What are the key properties of 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 384.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 166265207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).