(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C23H21ClN4O5 — CID 136721681

About (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136721681) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136721681
• Molecular Formula: C23H21ClN4O5
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.12
• IUPAC Name: (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: CCOc1ccc([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(OC)c(Cl)c4)cnn32)cc1
• InChI: InChI=1S/C23H21ClN4O5/c1-3-33-15-7-4-13(5-8-15)19-11-18(23(30)31)27-21-16(12-25-28(19)21)22(29)26-14-6-9-20(32-2)17(24)10-14/h4-12,19,27H,3H2,1-2H3,(H,26,29)(H,30,31)/t19-/m0/s1
• InChIKey: FMMAJJNOVXNMGN-IBGZPJMESA-N
• XLogP: 4.18
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136721681) is (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCOc1ccc([C@@H]2C=C(C(=O)O)Nc3c(C(=O)Nc4ccc(OC)c(Cl)c4)cnn32)cc1.

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

The InChIKey is FMMAJJNOVXNMGN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN4O5/c1-3-33-15-7-4-13(5-8-15)19-11-18(23(30)31)27-21-16(12-25-28(19)21)22(29)26-14-6-9-20(32-2)17(24)10-14/h4-12,19,27H,3H2,1-2H3,(H,26,29)(H,30,31)/t19-/m0/s1.

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

(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 468.90 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136721681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).