2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H26N4OS — CID 20943412

About 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 20943412) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 20943412
• Molecular Formula: C25H26N4OS
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.18
• IUPAC Name: 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CSc1ccc(CCNC(=O)c2cnc3c(-c4cccc(C)c4)c(C)nn3c2C)cc1
• InChI: InChI=1S/C25H26N4OS/c1-16-6-5-7-20(14-16)23-17(2)28-29-18(3)22(15-27-24(23)29)25(30)26-13-12-19-8-10-21(31-4)11-9-19/h5-11,14-15H,12-13H2,1-4H3,(H,26,30)
• InChIKey: XEBKOQDBBWCZHD-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 20943412) is 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is CSc1ccc(CCNC(=O)c2cnc3c(-c4cccc(C)c4)c(C)nn3c2C)cc1.

What is the InChIKey of 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is XEBKOQDBBWCZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-16-6-5-7-20(14-16)23-17(2)28-29-18(3)22(15-27-24(23)29)25(30)26-13-12-19-8-10-21(31-4)11-9-19/h5-11,14-15H,12-13H2,1-4H3,(H,26,30).

What are the key properties of 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-3-(3-methylphenyl)-N-[2-(4-methylsulfanylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 20943412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).