[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C25H14Cl2F3N5O2 — CID 19293846

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 19293846) has the molecular formula C25H14Cl2F3N5O2 and a molecular weight of 544.32 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 19293846
• Molecular Formula: C25H14Cl2F3N5O2
• Molecular Weight: 544.32 g/mol
• Exact Mass: 543.05
• IUPAC Name: [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: N/C(=N\OC(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H14Cl2F3N5O2/c26-16-7-8-17(18(27)10-16)23(31)34-37-24(36)20-12-22-32-19(11-21(25(28,29)30)35(22)33-20)15-6-5-13-3-1-2-4-14(13)9-15/h1-12H,(H2,31,34)
• InChIKey: HMZKXIGCMCFGOL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 94.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.32
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 19293846) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is N/C(=N\OC(=O)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1)c1ccc(Cl)cc1Cl.

What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is HMZKXIGCMCFGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F3N5O2/c26-16-7-8-17(18(27)10-16)23(31)34-37-24(36)20-12-22-32-19(11-21(25(28,29)30)35(22)33-20)15-6-5-13-3-1-2-4-14(13)9-15/h1-12H,(H2,31,34).

What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 544.32 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 19293846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).