2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile

C19H13N7 — CID 168607155

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCc1cc(C)n(-c2ccc3cccc(NC(C#N)=C(C#N)C#N)c3n2)n1
InChIInChI=1S/C19H13N7/c1-12-8-13(2)26(25-12)18-7-6-14-4-3-5-16(19(14)24-18)23-17(11-22)15(9-20)10-21/h3-8,23H,1-2H3
InChIKeyRSARXAIFUBWPIS-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.27
Rot. Bonds3

About 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607155) has the molecular formula C19H13N7 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607155
Molecular FormulaC19H13N7
Molecular Weight339.36 g/mol
Exact Mass339.12
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCc1cc(C)n(-c2ccc3cccc(NC(C#N)=C(C#N)C#N)c3n2)n1
InChIInChI=1S/C19H13N7/c1-12-8-13(2)26(25-12)18-7-6-14-4-3-5-16(19(14)24-18)23-17(11-22)15(9-20)10-21/h3-8,23H,1-2H3
InChIKeyRSARXAIFUBWPIS-UHFFFAOYSA-N
XLogP3.27
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-8-methylquinoline
CID 122647894
methyl 2-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]oxypropanoate
CID 82108492
2-chloro-N'-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]ethanimidamide
CID 169366091
ethyl 2-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]oxyacetate
CID 82108488
2-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]oxy-N-propylacetamide
CID 110382591
2-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-1-(3-propan-2-yloxyphenyl)ethanone
CID 157187192
6-(3,5-dimethylpyrazol-1-yl)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
CID 19144993
N-(2-cyanoquinolin-8-yl)acetamide
CID 139830356
2-cyano-N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)acetamide
CID 108768765
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606681
(1Z)-2-amino-N-[2-(3,5-dimethylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977053
2-[[1-(oxan-2-yl)indazol-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168608920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168607155) is 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile is Cc1cc(C)n(-c2ccc3cccc(NC(C#N)=C(C#N)C#N)c3n2)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is RSARXAIFUBWPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7/c1-12-8-13(2)26(25-12)18-7-6-14-4-3-5-16(19(14)24-18)23-17(11-22)15(9-20)10-21/h3-8,23H,1-2H3.
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 339.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).