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

C26H16ClF2N5O4 — CID 19447226

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

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19447226) has the molecular formula C26H16ClF2N5O4 and a molecular weight of 535.89 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19447226
• Molecular Formula: C26H16ClF2N5O4
• Molecular Weight: 535.89 g/mol
• Exact Mass: 535.09
• IUPAC Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
• InChI: InChI=1S/C26H16ClF2N5O4/c27-16-6-8-19(9-7-16)38-20-11-17(10-18(12-20)34(36)37)31-26(35)21-14-30-33-23(24(28)29)13-22(32-25(21)33)15-4-2-1-3-5-15/h1-14,24H,(H,31,35)
• InChIKey: VSGPHTNUNZPIBP-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	6.94
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-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19447226) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12.

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

The InChIKey is VSGPHTNUNZPIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF2N5O4/c27-16-6-8-19(9-7-16)38-20-11-17(10-18(12-20)34(36)37)31-26(35)21-14-30-33-23(24(28)29)13-22(32-25(21)33)15-4-2-1-3-5-15/h1-14,24H,(H,31,35).

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

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.89 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19447226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).