(5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H18ClF3N4O3 — CID 136853446

About (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853446) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136853446
• Molecular Formula: C22H18ClF3N4O3
• Molecular Weight: 478.86 g/mol
• Exact Mass: 478.10
• IUPAC Name: (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C22H18ClF3N4O3/c23-14-4-2-13(3-5-14)15-8-19(22(24,25)26)30-20(28-15)9-16(29-30)21(31)27-10-12-1-6-17-18(7-12)33-11-32-17/h1-7,9,15,19,28H,8,10-11H2,(H,27,31)/t15-,19-/m0/s1
• InChIKey: LSEANFSKZMTGRH-KXBFYZLASA-N
• XLogP: 4.86
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853446) is (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2.

What is the InChIKey of (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is LSEANFSKZMTGRH-KXBFYZLASA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c23-14-4-2-13(3-5-14)15-8-19(22(24,25)26)30-20(28-15)9-16(29-30)21(31)27-10-12-1-6-17-18(7-12)33-11-32-17/h1-7,9,15,19,28H,8,10-11H2,(H,27,31)/t15-,19-/m0/s1.

What are the key properties of (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).