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

C28H26N6O4 — CID 19276353

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

ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19276353) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19276353
• Molecular Formula: C28H26N6O4
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.20
• IUPAC Name: ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccn(COc5cc(C)cc(C)c5)n4)c3)ccnc12
• InChI: InChI=1S/C28H26N6O4/c1-4-37-28(36)23-16-30-34-25(8-10-29-26(23)34)20-6-5-7-21(15-20)31-27(35)24-9-11-33(32-24)17-38-22-13-18(2)12-19(3)14-22/h5-16H,4,17H2,1-3H3,(H,31,35)
• InChIKey: YHNKLWCJIPCWRM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19276353) is ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

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

The canonical SMILES for ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccn(COc5cc(C)cc(C)c5)n4)c3)ccnc12.

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

The InChIKey is YHNKLWCJIPCWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-4-37-28(36)23-16-30-34-25(8-10-29-26(23)34)20-6-5-7-21(15-20)31-27(35)24-9-11-33(32-24)17-38-22-13-18(2)12-19(3)14-22/h5-16H,4,17H2,1-3H3,(H,31,35).

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

ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.68, 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-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19276353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).