N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine

C16H12F3N5O4 — CID 135420510

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C1\CCN(c2ccccc2)N1
InChIInChI=1S/C16H12F3N5O4/c17-16(18,19)10-8-12(23(25)26)15(13(9-10)24(27)28)20-14-6-7-22(21-14)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyGSWRMUSQGWTUJV-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.97
Rot. Bonds4

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine (PubChem CID 135420510) has the molecular formula C16H12F3N5O4 and a molecular weight of 395.30 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine
PubChem CID135420510
Molecular FormulaC16H12F3N5O4
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C1\CCN(c2ccccc2)N1
InChIInChI=1S/C16H12F3N5O4/c17-16(18,19)10-8-12(23(25)26)15(13(9-10)24(27)28)20-14-6-7-22(21-14)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyGSWRMUSQGWTUJV-UHFFFAOYSA-N
XLogP3.97
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
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 N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine (CID 135420510) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1/N=C1\CCN(c2ccccc2)N1.
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine?
The InChIKey is GSWRMUSQGWTUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O4/c17-16(18,19)10-8-12(23(25)26)15(13(9-10)24(27)28)20-14-6-7-22(21-14)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,20,21).
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine has a molecular weight of 395.30 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-phenylpyrazolidin-3-imine is sourced from PubChem (CID 135420510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).