[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C24H20F2N6O5 — CID 19295886

About [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19295886) has the molecular formula C24H20F2N6O5 and a molecular weight of 510.46 g/mol. Its IUPAC name is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19295886
• Molecular Formula: C24H20F2N6O5
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.15
• IUPAC Name: [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)c2n1
• InChI: InChI=1S/C24H20F2N6O5/c1-35-19-5-3-2-4-15(19)17-10-18(21(25)26)32-23(30-17)16(11-29-32)24(34)37-31-22(28)13-6-8-14(9-7-13)36-12-20(27)33/h2-11,21H,12H2,1H3,(H2,27,33)(H2,28,31)
• InChIKey: ZIPSQZIFBUNSDO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 156.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19295886) is [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)O/N=C(\N)c3ccc(OCC(N)=O)cc3)c2n1.

What is the InChIKey of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is ZIPSQZIFBUNSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O5/c1-35-19-5-3-2-4-15(19)17-10-18(21(25)26)32-23(30-17)16(11-29-32)24(34)37-31-22(28)13-6-8-14(9-7-13)36-12-20(27)33/h2-11,21H,12H2,1H3,(H2,27,33)(H2,28,31).

What are the key properties of [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 510.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19295886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).