ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate

C15H12F4N4O — CID 54404012

IUPACethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate
SMILESCCOC=Nc1c(C#N)cnn1-c1c(F)c(F)c(CC)c(F)c1F
InChIInChI=1S/C15H12F4N4O/c1-3-9-10(16)12(18)14(13(19)11(9)17)23-15(21-7-24-4-2)8(5-20)6-22-23/h6-7H,3-4H2,1-2H3
InChIKeyVPJXCYBWTPEDER-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.56
Rot. Bonds5

About ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate

ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate (PubChem CID 54404012) has the molecular formula C15H12F4N4O and a molecular weight of 340.28 g/mol. Its IUPAC name is ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate
PubChem CID54404012
Molecular FormulaC15H12F4N4O
Molecular Weight340.28 g/mol
Exact Mass340.09
IUPAC Nameethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate
SMILESCCOC=Nc1c(C#N)cnn1-c1c(F)c(F)c(CC)c(F)c1F
InChIInChI=1S/C15H12F4N4O/c1-3-9-10(16)12(18)14(13(19)11(9)17)23-15(21-7-24-4-2)8(5-20)6-22-23/h6-7H,3-4H2,1-2H3
InChIKeyVPJXCYBWTPEDER-UHFFFAOYSA-N
XLogP3.56
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate?
The IUPAC name of ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate (CID 54404012) is ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate.
What is the SMILES notation for ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate?
The canonical SMILES for ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate is CCOC=Nc1c(C#N)cnn1-c1c(F)c(F)c(CC)c(F)c1F.
What is the InChIKey of ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate?
The InChIKey is VPJXCYBWTPEDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O/c1-3-9-10(16)12(18)14(13(19)11(9)17)23-15(21-7-24-4-2)8(5-20)6-22-23/h6-7H,3-4H2,1-2H3.
What are the key properties of ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate?
ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate has a molecular weight of 340.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-cyano-1-(4-ethyl-2,3,5,6-tetrafluorophenyl)pyrazol-5-yl]methanimidate is sourced from PubChem (CID 54404012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).