7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine

C26H21F4N3O3S — CID 143421204

About 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine

7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 143421204) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
• PubChem CID: 143421204
• Molecular Formula: C26H21F4N3O3S
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.12
• IUPAC Name: 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
• SMILES: COc1cccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(C3=CC4C[C@@H]34)c(F)c2)c1
• InChI: InChI=1S/C26H21F4N3O3S/c1-13-25(37(34,35)17-5-3-4-16(11-17)36-2)24(33-23(31-13)12-22(32-33)26(28,29)30)14-6-7-18(21(27)10-14)20-9-15-8-19(15)20/h3-7,9-12,15,19,24,31H,8H2,1-2H3/t15?,19-,24?/m1/s1
• InChIKey: PSSUWJVGWCEAKC-RSGHMTPZSA-N
• XLogP: 5.80
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine (CID 143421204) is 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is COc1cccc(S(=O)(=O)C2=C(C)Nc3cc(C(F)(F)F)nn3C2c2ccc(C3=CC4C[C@@H]34)c(F)c2)c1.

What is the InChIKey of 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?

The InChIKey is PSSUWJVGWCEAKC-RSGHMTPZSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c1-13-25(37(34,35)17-5-3-4-16(11-17)36-2)24(33-23(31-13)12-22(32-33)26(28,29)30)14-6-7-18(21(27)10-14)20-9-15-8-19(15)20/h3-7,9-12,15,19,24,31H,8H2,1-2H3/t15?,19-,24?/m1/s1.

What are the key properties of 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine?

7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 531.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(1R)-2-bicyclo[2.1.0]pent-2-enyl]-3-fluorophenyl]-6-(3-methoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 143421204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).