(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile

C15H7Cl2F3N6 — CID 67863005

IUPAC(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H7Cl2F3N6/c16-10-1-9(15(18,19)20)2-11(17)14(10)26-7-8(6-25-26)5-24-13(4-22)12(23)3-21/h1-2,5-7H,23H2/b13-12-,24-5+
InChIKeyJGOBPAITGXSBAD-RCOAYCGBSA-N
MW399.16 g/mol
LogP3.83
Rot. Bonds3

About (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile (PubChem CID 67863005) has the molecular formula C15H7Cl2F3N6 and a molecular weight of 399.16 g/mol. Its IUPAC name is (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
PubChem CID67863005
Molecular FormulaC15H7Cl2F3N6
Molecular Weight399.16 g/mol
Exact Mass398.01
IUPAC Name(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H7Cl2F3N6/c16-10-1-9(15(18,19)20)2-11(17)14(10)26-7-8(6-25-26)5-24-13(4-22)12(23)3-21/h1-2,5-7H,23H2/b13-12-,24-5+
InChIKeyJGOBPAITGXSBAD-RCOAYCGBSA-N
XLogP3.83
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.16
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile
CID 88503015
2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile
CID 54182175
(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile
CID 14210516
2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile
CID 3736377
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole
CID 141064724
5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 107197120
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 21188100
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178
N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine
CID 154110999
[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 19778386

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile (CID 67863005) is (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile is N#C/C(N)=C(C#N)/N=C/c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
The InChIKey is JGOBPAITGXSBAD-RCOAYCGBSA-N. The full InChI is InChI=1S/C15H7Cl2F3N6/c16-10-1-9(15(18,19)20)2-11(17)14(10)26-7-8(6-25-26)5-24-13(4-22)12(23)3-21/h1-2,5-7H,23H2/b13-12-,24-5+.
What are the key properties of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile has a molecular weight of 399.16 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 67863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).