N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide

C30H31FN4O5 — CID 5175166

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide (PubChem CID 5175166) has the molecular formula C30H31FN4O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 5175166
• Molecular Formula: C30H31FN4O5
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H31FN4O5/c1-38-15-7-14-34(30(37)22-16-25(39-2)18-26(17-22)40-3)20-29(36)32-28-19-27(21-8-5-4-6-9-21)33-35(28)24-12-10-23(31)11-13-24/h4-6,8-13,16-19H,7,14-15,20H2,1-3H3,(H,32,36)
• InChIKey: IFUVFHJGFXGRGZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide (CID 5175166) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cc(OC)cc(OC)c1.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is IFUVFHJGFXGRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5/c1-38-15-7-14-34(30(37)22-16-25(39-2)18-26(17-22)40-3)20-29(36)32-28-19-27(21-8-5-4-6-9-21)33-35(28)24-12-10-23(31)11-13-24/h4-6,8-13,16-19H,7,14-15,20H2,1-3H3,(H,32,36).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 546.60 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 5175166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).