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

C18H14Cl2F3N5O2 — CID 67148493

IUPAC1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCN(C)C=Nc1c(C2(C(=O)O)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H14Cl2F3N5O2/c1-27(2)8-25-15-13(17(3-4-17)16(29)30)12(7-24)26-28(15)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8H,3-4H2,1-2H3,(H,29,30)
InChIKeyYTSFGPIGIWVRAG-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.41
Rot. Bonds5

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

1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 67148493) has the molecular formula C18H14Cl2F3N5O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID67148493
Molecular FormulaC18H14Cl2F3N5O2
Molecular Weight460.24 g/mol
Exact Mass459.05
IUPAC Name1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCN(C)C=Nc1c(C2(C(=O)O)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H14Cl2F3N5O2/c1-27(2)8-25-15-13(17(3-4-17)16(29)30)12(7-24)26-28(15)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8H,3-4H2,1-2H3,(H,29,30)
InChIKeyYTSFGPIGIWVRAG-UHFFFAOYSA-N
XLogP4.41
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.41
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-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 67148493) is 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid is CN(C)C=Nc1c(C2(C(=O)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-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YTSFGPIGIWVRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O2/c1-27(2)8-25-15-13(17(3-4-17)16(29)30)12(7-24)26-28(15)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8H,3-4H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid?
1-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 460.24 g/mol, XLogP of 4.41, 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-(dimethylaminomethylideneamino)pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67148493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).