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

C20H14ClFN4O3 — CID 136721831

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

(7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136721831) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136721831
• Molecular Formula: C20H14ClFN4O3
• Molecular Weight: 412.81 g/mol
• Exact Mass: 412.07
• IUPAC Name: (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: O=C(O)C1=C[C@@H](c2ccccc2Cl)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1
• InChI: InChI=1S/C20H14ClFN4O3/c21-15-4-2-1-3-13(15)17-9-16(20(28)29)25-18-14(10-23-26(17)18)19(27)24-12-7-5-11(22)6-8-12/h1-10,17,25H,(H,24,27)(H,28,29)/t17-/m0/s1
• InChIKey: KTQCUFKRPKMLHR-KRWDZBQOSA-N
• XLogP: 3.91
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.81
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136721831) is (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@@H](c2ccccc2Cl)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1.

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

The InChIKey is KTQCUFKRPKMLHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c21-15-4-2-1-3-13(15)17-9-16(20(28)29)25-18-14(10-23-26(17)18)19(27)24-12-7-5-11(22)6-8-12/h1-10,17,25H,(H,24,27)(H,28,29)/t17-/m0/s1.

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

(7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 412.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2-chlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).