N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H24F3N5O2 — CID 3148245

About N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3148245) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3148245
• Molecular Formula: C22H24F3N5O2
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.19
• IUPAC Name: N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1
• InChI: InChI=1S/C22H24F3N5O2/c1-3-29(4-2)15-9-7-14(8-10-15)26-21(31)17-13-20-27-16(18-6-5-11-32-18)12-19(22(23,24)25)30(20)28-17/h5-11,13,16,19,27H,3-4,12H2,1-2H3,(H,26,31)
• InChIKey: SLQZYQKTKIYSIX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 75.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3148245) is N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCN(CC)c1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1.

What is the InChIKey of N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is SLQZYQKTKIYSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-3-29(4-2)15-9-7-14(8-10-15)26-21(31)17-13-20-27-16(18-6-5-11-32-18)12-19(22(23,24)25)30(20)28-17/h5-11,13,16,19,27H,3-4,12H2,1-2H3,(H,26,31).

What are the key properties of N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3148245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).