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

C19H13ClF6N4O2 — CID 136785988

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

(5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136785988) has the molecular formula C19H13ClF6N4O2 and a molecular weight of 478.78 g/mol. Its IUPAC name is (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136785988
• Molecular Formula: C19H13ClF6N4O2
• Molecular Weight: 478.78 g/mol
• Exact Mass: 478.06
• IUPAC Name: (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C19H13ClF6N4O2/c20-12-4-3-9(6-11(12)18(21,22)23)28-17(31)10-8-27-30-15(19(24,25)26)7-13(29-16(10)30)14-2-1-5-32-14/h1-6,8,13,15,29H,7H2,(H,28,31)/t13-,15-/m0/s1
• InChIKey: ZKIKCANHBKTUFA-ZFWWWQNUSA-N
• XLogP: 6.06
• TPSA: 72.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.78
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136785988) is (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F.

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

The InChIKey is ZKIKCANHBKTUFA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H13ClF6N4O2/c20-12-4-3-9(6-11(12)18(21,22)23)28-17(31)10-8-27-30-15(19(24,25)26)7-13(29-16(10)30)14-2-1-5-32-14/h1-6,8,13,15,29H,7H2,(H,28,31)/t13-,15-/m0/s1.

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

(5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 478.78 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136785988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).