methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate

C18H16Cl2F3N5O3 — CID 67148911

IUPACmethyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C
InChIInChI=1S/C18H16Cl2F3N5O3/c1-17(30,16(29)31-4)13-12(7-24)26-28(15(13)25-8-27(2)3)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8,30H,1-4H3
InChIKeyAUVAEMWYGIJPIZ-UHFFFAOYSA-N
MW478.26 g/mol
LogP3.67
Rot. Bonds5

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

methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate (PubChem CID 67148911) has the molecular formula C18H16Cl2F3N5O3 and a molecular weight of 478.26 g/mol. Its IUPAC name is methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate
PubChem CID67148911
Molecular FormulaC18H16Cl2F3N5O3
Molecular Weight478.26 g/mol
Exact Mass477.06
IUPAC Namemethyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(C)(O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C
InChIInChI=1S/C18H16Cl2F3N5O3/c1-17(30,16(29)31-4)13-12(7-24)26-28(15(13)25-8-27(2)3)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8,30H,1-4H3
InChIKeyAUVAEMWYGIJPIZ-UHFFFAOYSA-N
XLogP3.67
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate (CID 67148911) is methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate is COC(=O)C(C)(O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C.
What is the InChIKey of methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate?
The InChIKey is AUVAEMWYGIJPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5O3/c1-17(30,16(29)31-4)13-12(7-24)26-28(15(13)25-8-27(2)3)14-10(19)5-9(6-11(14)20)18(21,22)23/h5-6,8,30H,1-4H3.
What are the key properties of methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate?
methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate has a molecular weight of 478.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]-2-hydroxypropanoate is sourced from PubChem (CID 67148911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).