ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C26H21ClN6O4 — CID 19265319

About ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19265319) has the molecular formula C26H21ClN6O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19265319
• Molecular Formula: C26H21ClN6O4
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.13
• IUPAC Name: ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccn(COc5ccccc5Cl)n4)c3)ccnc12
• InChI: InChI=1S/C26H21ClN6O4/c1-2-36-26(35)19-15-29-33-22(10-12-28-24(19)33)17-6-5-7-18(14-17)30-25(34)21-11-13-32(31-21)16-37-23-9-4-3-8-20(23)27/h3-15H,2,16H2,1H3,(H,30,34)
• InChIKey: APKGGRHCIZGFJN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19265319) is ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccn(COc5ccccc5Cl)n4)c3)ccnc12.

What is the InChIKey of ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is APKGGRHCIZGFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4/c1-2-36-26(35)19-15-29-33-22(10-12-28-24(19)33)17-6-5-7-18(14-17)30-25(34)21-11-13-32(31-21)16-37-23-9-4-3-8-20(23)27/h3-15H,2,16H2,1H3,(H,30,34).

What are the key properties of ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 516.95 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19265319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).