N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide

C29H26FN5O4 — CID 3969664

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide (PubChem CID 3969664) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
• PubChem CID: 3969664
• Molecular Formula: C29H26FN5O4
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
• SMILES: CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H26FN5O4/c1-2-18-33(29(37)17-10-21-8-13-25(14-9-21)35(38)39)20-28(36)31-27-19-26(22-6-4-3-5-7-22)32-34(27)24-15-11-23(30)12-16-24/h3-17,19H,2,18,20H2,1H3,(H,31,36)
• InChIKey: XPDODPKETSJRFN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide (CID 3969664) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide is CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

The InChIKey is XPDODPKETSJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c1-2-18-33(29(37)17-10-21-8-13-25(14-9-21)35(38)39)20-28(36)31-27-19-26(22-6-4-3-5-7-22)32-34(27)24-15-11-23(30)12-16-24/h3-17,19H,2,18,20H2,1H3,(H,31,36).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide has a molecular weight of 527.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-nitrophenyl)-N-propylprop-2-enamide is sourced from PubChem (CID 3969664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).