N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C17H17F3N6O4 — CID 19460848

About N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460848) has the molecular formula C17H17F3N6O4 and a molecular weight of 426.36 g/mol. Its IUPAC name is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 19460848
• Molecular Formula: C17H17F3N6O4
• Molecular Weight: 426.36 g/mol
• Exact Mass: 426.13
• IUPAC Name: N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
• InChI: InChI=1S/C17H17F3N6O4/c1-11-7-15(17(18,19)20)23-25(11)6-2-5-21-16(27)14-4-3-13(30-14)10-24-9-12(8-22-24)26(28)29/h3-4,7-9H,2,5-6,10H2,1H3,(H,21,27)
• InChIKey: QGROMQXWIZJMON-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.36
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460848) is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.

What is the InChIKey of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

The InChIKey is QGROMQXWIZJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O4/c1-11-7-15(17(18,19)20)23-25(11)6-2-5-21-16(27)14-4-3-13(30-14)10-24-9-12(8-22-24)26(28)29/h3-4,7-9H,2,5-6,10H2,1H3,(H,21,27).

What are the key properties of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 426.36 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).