N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine

C17H18ClF3N4O4 — CID 57072550

About N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine

N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine (PubChem CID 57072550) has the molecular formula C17H18ClF3N4O4 and a molecular weight of 434.80 g/mol. Its IUPAC name is N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine.

Molecular Properties

• Compound Name: N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
• PubChem CID: 57072550
• Molecular Formula: C17H18ClF3N4O4
• Molecular Weight: 434.80 g/mol
• Exact Mass: 434.10
• IUPAC Name: N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
• SMILES: C=C(NOC(C)CC)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H18ClF3N4O4/c1-5-9(2)29-23-10(3)12-8-11(6-7-13(12)25(26)27)28-16-14(18)15(17(19,20)21)24(4)22-16/h6-9,23H,3,5H2,1-2,4H3
• InChIKey: XEKJWLRTDPOYSQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 91.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.80
LogP ≤ 5	5.08
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-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine?

The IUPAC name of N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine (CID 57072550) is N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine.

What is the SMILES notation for N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine?

The canonical SMILES for N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine is C=C(NOC(C)CC)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine?

The InChIKey is XEKJWLRTDPOYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O4/c1-5-9(2)29-23-10(3)12-8-11(6-7-13(12)25(26)27)28-16-14(18)15(17(19,20)21)24(4)22-16/h6-9,23H,3,5H2,1-2,4H3.

What are the key properties of N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine?

N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine has a molecular weight of 434.80 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine is sourced from PubChem (CID 57072550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).