(1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide

C15H15N5O2 — CID 72723211

IUPAC(1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide
SMILESCOc1ccc(N/N=C(\C#N)C(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C15H15N5O2/c1-10-8-11(2)20(19-10)15(21)14(9-16)18-17-12-4-6-13(22-3)7-5-12/h4-8,17H,1-3H3/b18-14+
InChIKeyNUEQYCLMDUTZIG-NBVRZTHBSA-N
MW297.32 g/mol
LogP2.14
Rot. Bonds4

About (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide

(1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide (PubChem CID 72723211) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide
PubChem CID72723211
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name(1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide
SMILESCOc1ccc(N/N=C(\C#N)C(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C15H15N5O2/c1-10-8-11(2)20(19-10)15(21)14(9-16)18-17-12-4-6-13(22-3)7-5-12/h4-8,17H,1-3H3/b18-14+
InChIKeyNUEQYCLMDUTZIG-NBVRZTHBSA-N
XLogP2.14
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichloroanilino)-2-(3,5-dimethylpyrazol-1-yl)-2-oxoethanimidoyl cyanide
CID 1491176
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
(1Z)-2-(4-methoxyphenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 6537844
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
(1E)-1-cyano-N-(4-methoxyphenyl)methanehydrazonoyl chloride
CID 90158450
methyl (2E)-2-cyano-2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6374240
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-2-(azepan-1-ium-1-ylidene)-N-(4-methoxyanilino)ethanimidoyl cyanide
CID 6896439
(1Z)-2-(azepan-1-yl)-2-imino-N-(4-methoxyanilino)ethanimidoyl cyanide
CID 6399458

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide (CID 72723211) is (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide is COc1ccc(N/N=C(\C#N)C(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is NUEQYCLMDUTZIG-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-10-8-11(2)20(19-10)15(21)14(9-16)18-17-12-4-6-13(22-3)7-5-12/h4-8,17H,1-3H3/b18-14+.
What are the key properties of (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 297.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 72723211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).