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

C18H14Cl2F3N5O2 — CID 67149067

IUPACmethyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C
InChIInChI=1S/C18H14Cl2F3N5O2/c1-9(17(29)30-4)14-13(7-24)26-28(16(14)25-8-27(2)3)15-11(19)5-10(6-12(15)20)18(21,22)23/h5-6,8H,1H2,2-4H3
InChIKeyPUEWAXJVHMVKHH-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.48
Rot. Bonds5

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

methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate (PubChem CID 67149067) has the molecular formula C18H14Cl2F3N5O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate
PubChem CID67149067
Molecular FormulaC18H14Cl2F3N5O2
Molecular Weight460.24 g/mol
Exact Mass459.05
IUPAC Namemethyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N=CN(C)C
InChIInChI=1S/C18H14Cl2F3N5O2/c1-9(17(29)30-4)14-13(7-24)26-28(16(14)25-8-27(2)3)15-11(19)5-10(6-12(15)20)18(21,22)23/h5-6,8H,1H2,2-4H3
InChIKeyPUEWAXJVHMVKHH-UHFFFAOYSA-N
XLogP4.48
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]prop-2-enoate?
The IUPAC name of methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate (CID 67149067) is methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate is C=C(C(=O)OC)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]prop-2-enoate?
The InChIKey is PUEWAXJVHMVKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O2/c1-9(17(29)30-4)14-13(7-24)26-28(16(14)25-8-27(2)3)15-11(19)5-10(6-12(15)20)18(21,22)23/h5-6,8H,1H2,2-4H3.
What are the key properties of methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate?
methyl 2-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(dimethylaminomethylideneamino)pyrazol-4-yl]prop-2-enoate has a molecular weight of 460.24 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]prop-2-enoate is sourced from PubChem (CID 67149067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).