ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate

C13H11FN4O — CID 6199570

IUPACethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)cnn1-c1ccc(F)cc1
InChIInChI=1S/C13H11FN4O/c1-2-19-9-16-13-10(7-15)8-17-18(13)12-5-3-11(14)4-6-12/h3-6,8-9H,2H2,1H3/b16-9+
InChIKeyKXGOOHWMGBREFF-CXUHLZMHSA-N
MW258.26 g/mol
LogP2.58
Rot. Bonds4

About ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate

ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate (PubChem CID 6199570) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate
PubChem CID6199570
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Nameethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate
SMILESCCO/C=N/c1c(C#N)cnn1-c1ccc(F)cc1
InChIInChI=1S/C13H11FN4O/c1-2-19-9-16-13-10(7-15)8-17-18(13)12-5-3-11(14)4-6-12/h3-6,8-9H,2H2,1H3/b16-9+
InChIKeyKXGOOHWMGBREFF-CXUHLZMHSA-N
XLogP2.58
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.58
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 ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate (CID 6199570) is ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate is CCO/C=N/c1c(C#N)cnn1-c1ccc(F)cc1.
What is the InChIKey of ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate?
The InChIKey is KXGOOHWMGBREFF-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-2-19-9-16-13-10(7-15)8-17-18(13)12-5-3-11(14)4-6-12/h3-6,8-9H,2H2,1H3/b16-9+.
What are the key properties of ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate?
ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate has a molecular weight of 258.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]methanimidate is sourced from PubChem (CID 6199570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).