(7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H16F2N4O3 — CID 136721734

About (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136721734) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136721734
• Molecular Formula: C21H16F2N4O3
• Molecular Weight: 410.38 g/mol
• Exact Mass: 410.12
• IUPAC Name: (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: Cc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(F)cc2F)c1
• InChI: InChI=1S/C21H16F2N4O3/c1-11-3-2-4-13(7-11)25-20(28)15-10-24-27-18(9-17(21(29)30)26-19(15)27)14-6-5-12(22)8-16(14)23/h2-10,18,26H,1H3,(H,25,28)(H,29,30)/t18-/m0/s1
• InChIKey: DLCYWTQDJUEKOF-SFHVURJKSA-N
• XLogP: 3.71
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.38
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136721734) is (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(F)cc2F)c1.

What is the InChIKey of (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is DLCYWTQDJUEKOF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-11-3-2-4-13(7-11)25-20(28)15-10-24-27-18(9-17(21(29)30)26-19(15)27)14-6-5-12(22)8-16(14)23/h2-10,18,26H,1H3,(H,25,28)(H,29,30)/t18-/m0/s1.

What are the key properties of (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

(7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2,4-difluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136721734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).