1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine

C15H11F3N4O3 — CID 2308235

IUPAC1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)10-2-1-3-11(8-10)21-7-6-13(20-21)19-9-12-4-5-14(25-12)22(23)24/h1-5,8-9H,6-7H2/b19-9+
InChIKeyIJKVMUHDRAVEQI-DJKKODMXSA-N
MW352.27 g/mol
LogP3.85
Rot. Bonds3

About 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine

1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (PubChem CID 2308235) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
PubChem CID2308235
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC Name1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)10-2-1-3-11(8-10)21-7-6-13(20-21)19-9-12-4-5-14(25-12)22(23)24/h1-5,8-9H,6-7H2/b19-9+
InChIKeyIJKVMUHDRAVEQI-DJKKODMXSA-N
XLogP3.85
TPSA84.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The IUPAC name of 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (CID 2308235) is 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The canonical SMILES for 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is O=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The InChIKey is IJKVMUHDRAVEQI-DJKKODMXSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c16-15(17,18)10-2-1-3-11(8-10)21-7-6-13(20-21)19-9-12-4-5-14(25-12)22(23)24/h1-5,8-9H,6-7H2/b19-9+.
What are the key properties of 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine has a molecular weight of 352.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is sourced from PubChem (CID 2308235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).