N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H15Cl2F2N5O4 — CID 19447232

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19447232) has the molecular formula C26H15Cl2F2N5O4 and a molecular weight of 570.34 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19447232
• Molecular Formula: C26H15Cl2F2N5O4
• Molecular Weight: 570.34 g/mol
• Exact Mass: 569.05
• IUPAC Name: N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
• InChI: InChI=1S/C26H15Cl2F2N5O4/c27-15-6-7-23(20(28)8-15)39-18-10-16(9-17(11-18)35(37)38)32-26(36)19-13-31-34-22(24(29)30)12-21(33-25(19)34)14-4-2-1-3-5-14/h1-13,24H,(H,32,36)
• InChIKey: UYBZBPDUEFAZQO-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.34
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19447232) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12.

What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UYBZBPDUEFAZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2F2N5O4/c27-15-6-7-23(20(28)8-15)39-18-10-16(9-17(11-18)35(37)38)32-26(36)19-13-31-34-22(24(29)30)12-21(33-25(19)34)14-4-2-1-3-5-14/h1-13,24H,(H,32,36).

What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 570.34 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19447232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).