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

C22H19ClN4O3 — CID 135573064

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

7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135573064) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 135573064
• Molecular Formula: C22H19ClN4O3
• Molecular Weight: 422.87 g/mol
• Exact Mass: 422.11
• IUPAC Name: 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: Cc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(Cl)cc2)cc1C
• InChI: InChI=1S/C22H19ClN4O3/c1-12-3-8-16(9-13(12)2)25-21(28)17-11-24-27-19(14-4-6-15(23)7-5-14)10-18(22(29)30)26-20(17)27/h3-11,19,26H,1-2H3,(H,25,28)(H,29,30)
• InChIKey: UJYCZMAITRHQQU-UHFFFAOYSA-N
• XLogP: 4.39
• 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	422.87
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135573064) is 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is Cc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(Cl)cc2)cc1C.

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

The InChIKey is UJYCZMAITRHQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-12-3-8-16(9-13(12)2)25-21(28)17-11-24-27-19(14-4-6-15(23)7-5-14)10-18(22(29)30)26-20(17)27/h3-11,19,26H,1-2H3,(H,25,28)(H,29,30).

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

7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 422.87 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-3-[(3,4-dimethylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135573064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).