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

C17H14F3N5O4 — CID 135443268

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine
SMILESCc1cccc(N2CC/C(=N\c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])N2)c1
InChIInChI=1S/C17H14F3N5O4/c1-10-3-2-4-12(7-10)23-6-5-15(22-23)21-16-13(24(26)27)8-11(17(18,19)20)9-14(16)25(28)29/h2-4,7-9H,5-6H2,1H3,(H,21,22)
InChIKeyNHIRBSLTYUDNNB-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.28
Rot. Bonds4

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

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine (PubChem CID 135443268) has the molecular formula C17H14F3N5O4 and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine
PubChem CID135443268
Molecular FormulaC17H14F3N5O4
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine
SMILESCc1cccc(N2CC/C(=N\c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])N2)c1
InChIInChI=1S/C17H14F3N5O4/c1-10-3-2-4-12(7-10)23-6-5-15(22-23)21-16-13(24(26)27)8-11(17(18,19)20)9-14(16)25(28)29/h2-4,7-9H,5-6H2,1H3,(H,21,22)
InChIKeyNHIRBSLTYUDNNB-UHFFFAOYSA-N
XLogP4.28
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.28
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-(3-methylphenyl)pyrazolidin-3-imine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine (CID 135443268) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine is Cc1cccc(N2CC/C(=N\c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])N2)c1.
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine?
The InChIKey is NHIRBSLTYUDNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c1-10-3-2-4-12(7-10)23-6-5-15(22-23)21-16-13(24(26)27)8-11(17(18,19)20)9-14(16)25(28)29/h2-4,7-9H,5-6H2,1H3,(H,21,22).
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(3-methylphenyl)pyrazolidin-3-imine has a molecular weight of 409.32 g/mol, XLogP of 4.28, 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-(3-methylphenyl)pyrazolidin-3-imine is sourced from PubChem (CID 135443268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).