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

C20H19Cl2F3N6O — CID 67148821

IUPAC1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCN(C)C=Nc1c(C2(C(=O)N(C)C)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19Cl2F3N6O/c1-29(2)10-27-17-15(19(5-6-19)18(32)30(3)4)14(9-26)28-31(17)16-12(21)7-11(8-13(16)22)20(23,24)25/h7-8,10H,5-6H2,1-4H3
InChIKeyRABYXMHFKAKMSR-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.41
Rot. Bonds5

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

1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 67148821) has the molecular formula C20H19Cl2F3N6O and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
PubChem CID67148821
Molecular FormulaC20H19Cl2F3N6O
Molecular Weight487.31 g/mol
Exact Mass486.09
IUPAC Name1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCN(C)C=Nc1c(C2(C(=O)N(C)C)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19Cl2F3N6O/c1-29(2)10-27-17-15(19(5-6-19)18(32)30(3)4)14(9-26)28-31(17)16-12(21)7-11(8-13(16)22)20(23,24)25/h7-8,10H,5-6H2,1-4H3
InChIKeyRABYXMHFKAKMSR-UHFFFAOYSA-N
XLogP4.41
TPSA77.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
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-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide (CID 67148821) is 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide is CN(C)C=Nc1c(C2(C(=O)N(C)C)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-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The InChIKey is RABYXMHFKAKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N6O/c1-29(2)10-27-17-15(19(5-6-19)18(32)30(3)4)14(9-26)28-31(17)16-12(21)7-11(8-13(16)22)20(23,24)25/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 487.31 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 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-(dimethylaminomethylideneamino)pyrazol-4-yl]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 67148821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).