ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate

C14H14N4O — CID 85450951

IUPACethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
SMILESCCOC=Nc1c(C#N)c(C)nn1-c1ccccc1
InChIInChI=1S/C14H14N4O/c1-3-19-10-16-14-13(9-15)11(2)17-18(14)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3
InChIKeyFCHVVUMHVOQECF-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.75
Rot. Bonds4

About ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate

ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate (PubChem CID 85450951) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate.

Molecular Properties

Compound Nameethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
PubChem CID85450951
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Nameethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
SMILESCCOC=Nc1c(C#N)c(C)nn1-c1ccccc1
InChIInChI=1S/C14H14N4O/c1-3-19-10-16-14-13(9-15)11(2)17-18(14)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3
InChIKeyFCHVVUMHVOQECF-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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Related Compounds

ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate
CID 10494848
ethyl (1Z)-N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
CID 71588953
3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile
CID 88970682
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
CID 71813499
ethyl N-[5'-cyano-1-(diethoxymethyl)-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-6'-yl]methanimidate
CID 73175253
3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
CID 55398727
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
5-[(4-methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 2104000
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
CID 2795287
bis(diethylamino)-[5-(dimethylaminomethylideneamino)-3-methyl-1-phenylpyrazol-4-yl]-methylphosphanium
CID 23876183
N'-[4-(3-aminopropyl)-3-methyl-1-phenylpyrazol-5-yl]-N,N-dimethylmethanimidamide
CID 170878384
5-amino-3-methyl-1-phenylfuro[3,2-d]pyrazole-4-carbonitrile
CID 15647581

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?
The IUPAC name of ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate (CID 85450951) is ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate.
What is the SMILES notation for ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?
The canonical SMILES for ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate is CCOC=Nc1c(C#N)c(C)nn1-c1ccccc1.
What is the InChIKey of ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?
The InChIKey is FCHVVUMHVOQECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-3-19-10-16-14-13(9-15)11(2)17-18(14)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3.
What are the key properties of ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate?
ethyl N-(4-cyano-3-methyl-1-phenylpyrazol-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-3-methyl-1-phenylpyrazol-5-yl)methanimidate is sourced from PubChem (CID 85450951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).