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

C15H7BrF3N7O2 — CID 67863062

IUPAC(Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(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-FTOQXWQPSA-N
MW454.17 g/mol
LogP3.20
Rot. Bonds4

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

(Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile (PubChem CID 67863062) has the molecular formula C15H7BrF3N7O2 and a molecular weight of 454.17 g/mol. Its IUPAC name is (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
PubChem CID67863062
Molecular FormulaC15H7BrF3N7O2
Molecular Weight454.17 g/mol
Exact Mass452.98
IUPAC Name(Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(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-FTOQXWQPSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile (CID 67863062) is (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile is N#C/C(N)=C(C#N)/N=C/c1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br.
What is the InChIKey of (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The InChIKey is FGFRBFLANHTKMK-FTOQXWQPSA-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 (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
(Z)-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 (Z)-2-amino-3-[[5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 67863062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).