ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate

C16H14N6O — CID 10494848

IUPACethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate
SMILESCCO/C=N/c1nc2c(nc1C#N)c(C)nn2-c1ccccc1
InChIInChI=1S/C16H14N6O/c1-3-23-10-18-15-13(9-17)19-14-11(2)21-22(16(14)20-15)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3/b18-10+
InChIKeyHVRVDWWOARQRFD-VCHYOVAHSA-N
MW306.33 g/mol
LogP2.69
Rot. Bonds4

About ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate

ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate (PubChem CID 10494848) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate
PubChem CID10494848
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Nameethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate
SMILESCCO/C=N/c1nc2c(nc1C#N)c(C)nn2-c1ccccc1
InChIInChI=1S/C16H14N6O/c1-3-23-10-18-15-13(9-17)19-14-11(2)21-22(16(14)20-15)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3/b18-10+
InChIKeyHVRVDWWOARQRFD-VCHYOVAHSA-N
XLogP2.69
TPSA88.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methanimidate
CID 85450951
6-imino-3-methyl-1-phenylpyrazolo[5,4-b][1,4]oxazine-5-carbonitrile
CID 15877427
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
3,7-dimethyl-1-phenylpyrazolo[4,3-b]quinoxaline
CID 15882579
ethyl 2-(7-methyl-5-phenylpyrazolo[5,4-e][1,2,4]triazin-3-yl)sulfanylacetate
CID 13290921
ethyl (1Z)-N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
CID 71588953
3-methyl-1,6-diphenylpyrazolo[3,4-b]pyrazine
CID 14067721
3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carbonitrile
CID 45123383
[(Z)-(3,5,7-trimethyl-1-phenylpyrazolo[4,5-b][1,4]diazepin-6-ylidene)amino] N-phenylcarbamate
CID 10644671
4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile
CID 126743745
13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
CID 155814510
12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene
CID 71652871

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate?
The IUPAC name of ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate (CID 10494848) is ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate.
What is the SMILES notation for ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate?
The canonical SMILES for ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate is CCO/C=N/c1nc2c(nc1C#N)c(C)nn2-c1ccccc1.
What is the InChIKey of ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate?
The InChIKey is HVRVDWWOARQRFD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14N6O/c1-3-23-10-18-15-13(9-17)19-14-11(2)21-22(16(14)20-15)12-7-5-4-6-8-12/h4-8,10H,3H2,1-2H3/b18-10+.
What are the key properties of ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate?
ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate has a molecular weight of 306.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(5-cyano-3-methyl-1-phenylpyrazolo[3,4-b]pyrazin-6-yl)methanimidate is sourced from PubChem (CID 10494848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).