(5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H27F3N6O2 — CID 135935887

About (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135935887) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135935887
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C25H27F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,11-16,19,21,32H,4-10H2,(H,31,35)/t14?,15?,16?,19-,21-,24?/m0/s1
• InChIKey: KGSHDEZKLPVKOS-XGYNNQGISA-N
• XLogP: 5.51
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135935887) is (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F.

What is the InChIKey of (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KGSHDEZKLPVKOS-XGYNNQGISA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,11-16,19,21,32H,4-10H2,(H,31,35)/t14?,15?,16?,19-,21-,24?/m0/s1.

What are the key properties of (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135935887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).