N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H16ClF2N5O4 — CID 19416312

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19416312) has the molecular formula C22H16ClF2N5O4 and a molecular weight of 487.85 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19416312
• Molecular Formula: C22H16ClF2N5O4
• Molecular Weight: 487.85 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cc(C(F)F)n2ncc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c2n1
• InChI: InChI=1S/C22H16ClF2N5O4/c1-11-5-15(3-4-18(11)23)34-16-8-13(7-14(9-16)30(32)33)28-22(31)17-10-26-29-19(20(24)25)6-12(2)27-21(17)29/h3-10,20H,1-2H3,(H,28,31)
• InChIKey: XRYSAGFFFNAUIT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.85
LogP ≤ 5	5.89
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-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19416312) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C(F)F)n2ncc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c2n1.

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

The InChIKey is XRYSAGFFFNAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O4/c1-11-5-15(3-4-18(11)23)34-16-8-13(7-14(9-16)30(32)33)28-22(31)17-10-26-29-19(20(24)25)6-12(2)27-21(17)29/h3-10,20H,1-2H3,(H,28,31).

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 487.85 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19416312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).