5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H16F6N4O3 — CID 1110985

About 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1110985) has the molecular formula C23H16F6N4O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 1110985
• Molecular Formula: C23H16F6N4O3
• Molecular Weight: 510.39 g/mol
• Exact Mass: 510.11
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3n2)cc1OC
• InChI: InChI=1S/C23H16F6N4O3/c1-35-17-7-6-12(8-18(17)36-2)16-10-19(23(27,28)29)33-20(32-16)15(11-30-33)21(34)31-14-5-3-4-13(9-14)22(24,25)26/h3-11H,1-2H3,(H,31,34)
• InChIKey: ALXPDOZYPXRUNQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1110985) is 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3n2)cc1OC.

What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ALXPDOZYPXRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O3/c1-35-17-7-6-12(8-18(17)36-2)16-10-19(23(27,28)29)33-20(32-16)15(11-30-33)21(34)31-14-5-3-4-13(9-14)22(24,25)26/h3-11H,1-2H3,(H,31,34).

What are the key properties of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 510.39 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1110985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).