(7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H22BrFN4O2 — CID 136791580

About (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136791580) has the molecular formula C27H22BrFN4O2 and a molecular weight of 533.40 g/mol. Its IUPAC name is (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136791580
• Molecular Formula: C27H22BrFN4O2
• Molecular Weight: 533.40 g/mol
• Exact Mass: 532.09
• IUPAC Name: (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)=C[C@H]3c2ccccc2F)cc1
• InChI: InChI=1S/C27H22BrFN4O2/c1-2-35-20-13-11-19(12-14-20)31-27(34)22-16-30-33-25(21-5-3-4-6-23(21)29)15-24(32-26(22)33)17-7-9-18(28)10-8-17/h3-16,25,32H,2H2,1H3,(H,31,34)/t25-/m0/s1
• InChIKey: UYLJRXDPXPIWIS-VWLOTQADSA-N
• XLogP: 6.49
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136791580) is (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCOc1ccc(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)=C[C@H]3c2ccccc2F)cc1.

What is the InChIKey of (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UYLJRXDPXPIWIS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22BrFN4O2/c1-2-35-20-13-11-19(12-14-20)31-27(34)22-16-30-33-25(21-5-3-4-6-23(21)29)15-24(32-26(22)33)17-7-9-18(28)10-8-17/h3-16,25,32H,2H2,1H3,(H,31,34)/t25-/m0/s1.

What are the key properties of (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.40 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-5-(4-bromophenyl)-N-(4-ethoxyphenyl)-7-(2-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136791580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).