1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide

C18H15Cl2F3N6O — CID 15979606

IUPAC1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCN(C)/C=N/c1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H15Cl2F3N6O/c1-28(2)8-26-15-13(17(3-4-17)16(25)30)12(7-24)27-29(15)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8H,3-4H2,1-2H3,(H2,25,30)/b26-8+
InChIKeySTQZEXSOWIRXMC-MWRNPHMMSA-N
MW459.26 g/mol
LogP3.81
Rot. Bonds5

About 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15979606) has the molecular formula C18H15Cl2F3N6O and a molecular weight of 459.26 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID15979606
Molecular FormulaC18H15Cl2F3N6O
Molecular Weight459.26 g/mol
Exact Mass458.06
IUPAC Name1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCN(C)/C=N/c1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H15Cl2F3N6O/c1-28(2)8-26-15-13(17(3-4-17)16(25)30)12(7-24)27-29(15)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8H,3-4H2,1-2H3,(H2,25,30)/b26-8+
InChIKeySTQZEXSOWIRXMC-MWRNPHMMSA-N
XLogP3.81
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15979606) is 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide is CN(C)/C=N/c1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is STQZEXSOWIRXMC-MWRNPHMMSA-N. The full InChI is InChI=1S/C18H15Cl2F3N6O/c1-28(2)8-26-15-13(17(3-4-17)16(25)30)12(7-24)27-29(15)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8H,3-4H2,1-2H3,(H2,25,30)/b26-8+.
What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide?
1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 459.26 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15979606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).