5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H17F7N6O — CID 19408043

About 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19408043) has the molecular formula C26H17F7N6O and a molecular weight of 562.45 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19408043
• Molecular Formula: C26H17F7N6O
• Molecular Weight: 562.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5c(F)cc(F)c(F)c5F)c4)cc3n2)cc1C
• InChI: InChI=1S/C26H17F7N6O/c1-12-3-4-14(5-13(12)2)19-7-21(26(31,32)33)39-22(36-19)8-20(37-39)25(40)35-15-9-34-38(10-15)11-16-17(27)6-18(28)24(30)23(16)29/h3-10H,11H2,1-2H3,(H,35,40)
• InChIKey: ISKVPFSPCDEWJE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19408043) is 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5c(F)cc(F)c(F)c5F)c4)cc3n2)cc1C.

What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is ISKVPFSPCDEWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F7N6O/c1-12-3-4-14(5-13(12)2)19-7-21(26(31,32)33)39-22(36-19)8-20(37-39)25(40)35-15-9-34-38(10-15)11-16-17(27)6-18(28)24(30)23(16)29/h3-10H,11H2,1-2H3,(H,35,40).

What are the key properties of 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 562.45 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19408043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).