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

C14H14N4O — CID 35338371

IUPACethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate
SMILESCCOC=Nc1c(C#N)cnn1-c1ccc(C)cc1
InChIInChI=1S/C14H14N4O/c1-3-19-10-16-14-12(8-15)9-17-18(14)13-6-4-11(2)5-7-13/h4-7,9-10H,3H2,1-2H3
InChIKeyYTMBIBZJXBUZBF-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.75
Rot. Bonds4

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

ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate (PubChem CID 35338371) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate
PubChem CID35338371
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Nameethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate
SMILESCCOC=Nc1c(C#N)cnn1-c1ccc(C)cc1
InChIInChI=1S/C14H14N4O/c1-3-19-10-16-14-12(8-15)9-17-18(14)13-6-4-11(2)5-7-13/h4-7,9-10H,3H2,1-2H3
InChIKeyYTMBIBZJXBUZBF-UHFFFAOYSA-N
XLogP2.75
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.75
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 N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate?
The IUPAC name of ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate (CID 35338371) is ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate.
What is the SMILES notation for ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate?
The canonical SMILES for ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate is CCOC=Nc1c(C#N)cnn1-c1ccc(C)cc1.
What is the InChIKey of ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate?
The InChIKey is YTMBIBZJXBUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-3-19-10-16-14-12(8-15)9-17-18(14)13-6-4-11(2)5-7-13/h4-7,9-10H,3H2,1-2H3.
What are the key properties of ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate?
ethyl N-[4-cyano-1-(4-methylphenyl)pyrazol-5-yl]methanimidate has a molecular weight of 254.29 g/mol, XLogP of 2.75, 4 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-methylphenyl)pyrazol-5-yl]methanimidate is sourced from PubChem (CID 35338371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).