5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

C11H5F3N6O4 — CID 12665846

IUPAC5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H5F3N6O4/c12-11(13,14)6-1-7(19(21)22)9(8(2-6)20(23)24)18-10(16)5(3-15)4-17-18/h1-2,4H,16H2
InChIKeyHQJGOBXYDOEXGP-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.16
Rot. Bonds3

About 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 12665846) has the molecular formula C11H5F3N6O4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID12665846
Molecular FormulaC11H5F3N6O4
Molecular Weight342.19 g/mol
Exact Mass342.03
IUPAC Name5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H5F3N6O4/c12-11(13,14)6-1-7(19(21)22)9(8(2-6)20(23)24)18-10(16)5(3-15)4-17-18/h1-2,4H,16H2
InChIKeyHQJGOBXYDOEXGP-UHFFFAOYSA-N
XLogP2.16
TPSA153.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 12665846) is 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1N.
What is the InChIKey of 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is HQJGOBXYDOEXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N6O4/c12-11(13,14)6-1-7(19(21)22)9(8(2-6)20(23)24)18-10(16)5(3-15)4-17-18/h1-2,4H,16H2.
What are the key properties of 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 342.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 12665846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).