2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile

C15H7BrF3N7O2 — CID 57093056

IUPAC2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C15H7BrF3N7O2/c16-14-8(6-23-11(5-21)10(22)4-20)7-24-25(14)12-2-1-9(15(17,18)19)3-13(12)26(27)28/h1-3,6-7H,22H2/b11-10?,23-6+
InChIKeyFGFRBFLANHTKMK-XSIIETGPSA-N
MW454.17 g/mol
LogP3.20
Rot. Bonds4

About 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile

2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile (PubChem CID 57093056) has the molecular formula C15H7BrF3N7O2 and a molecular weight of 454.17 g/mol. Its IUPAC name is 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
PubChem CID57093056
Molecular FormulaC15H7BrF3N7O2
Molecular Weight454.17 g/mol
Exact Mass452.98
IUPAC Name2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C15H7BrF3N7O2/c16-14-8(6-23-11(5-21)10(22)4-20)7-24-25(14)12-2-1-9(15(17,18)19)3-13(12)26(27)28/h1-3,6-7H,22H2/b11-10?,23-6+
InChIKeyFGFRBFLANHTKMK-XSIIETGPSA-N
XLogP3.20
TPSA146.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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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Related Compounds

5-Amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
CID 2797272
1-[2-Nitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 2796027
5-Amino-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 12665846
5-Bromo-4-nitro-1-(2,3,5,6-tetrafluoro-4-trifluoromethyl-phenyl)-pyrazole
CID 13933733
5-Bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 19778280
[5-Bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 19778398
3-Methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
CID 20106687
1-(2-Nitro-4-trifluoromethyl-phenyl)-1H-pyrazole
CID 55238268
5-Methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole
CID 59169467
1-(5-Methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 67767887
(Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
CID 67863062
4-nitro-1-(4-trifluoromethyl-phenyl)-1H-pyrazole
CID 68387086

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile (CID 57093056) is 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile is N#CC(N)=C(C#N)/N=C/c1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br.
What is the InChIKey of 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The InChIKey is FGFRBFLANHTKMK-XSIIETGPSA-N. The full InChI is InChI=1S/C15H7BrF3N7O2/c16-14-8(6-23-11(5-21)10(22)4-20)7-24-25(14)12-2-1-9(15(17,18)19)3-13(12)26(27)28/h1-3,6-7H,22H2/b11-10?,23-6+.
What are the key properties of 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile has a molecular weight of 454.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 57093056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).