ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C26H23ClN6O4 — CID 19448559

About ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19448559) has the molecular formula C26H23ClN6O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19448559
• Molecular Formula: C26H23ClN6O4
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(Cn5nc(C)c(Cl)c5C)o4)c3)ccnc12
• InChI: InChI=1S/C26H23ClN6O4/c1-4-36-26(35)20-13-29-33-21(10-11-28-24(20)33)17-6-5-7-18(12-17)30-25(34)22-9-8-19(37-22)14-32-16(3)23(27)15(2)31-32/h5-13H,4,14H2,1-3H3,(H,30,34)
• InChIKey: DTDCLRUZMIOCHE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 116.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19448559) is ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(Cn5nc(C)c(Cl)c5C)o4)c3)ccnc12.

What is the InChIKey of ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is DTDCLRUZMIOCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-4-36-26(35)20-13-29-33-21(10-11-28-24(20)33)17-6-5-7-18(12-17)30-25(34)22-9-8-19(37-22)14-32-16(3)23(27)15(2)31-32/h5-13H,4,14H2,1-3H3,(H,30,34).

What are the key properties of ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 518.96 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19448559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).