2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile

C21H16N6 — CID 24957630

IUPAC2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3[nH]ncc3c2)C(C#N)=C(c2cccc(N)c2)N1
InChIInChI=1S/C21H16N6/c1-12-17(9-22)20(13-5-6-19-15(7-13)11-25-27-19)18(10-23)21(26-12)14-3-2-4-16(24)8-14/h2-8,11,20,26H,24H2,1H3,(H,25,27)
InChIKeyAIYJEAJRRSHAAW-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.56
Rot. Bonds2

About 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile

2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 24957630) has the molecular formula C21H16N6 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID24957630
Molecular FormulaC21H16N6
Molecular Weight352.40 g/mol
Exact Mass352.14
IUPAC Name2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3[nH]ncc3c2)C(C#N)=C(c2cccc(N)c2)N1
InChIInChI=1S/C21H16N6/c1-12-17(9-22)20(13-5-6-19-15(7-13)11-25-27-19)18(10-23)21(26-12)14-3-2-4-16(24)8-14/h2-8,11,20,26H,24H2,1H3,(H,25,27)
InChIKeyAIYJEAJRRSHAAW-UHFFFAOYSA-N
XLogP3.56
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 24957630) is 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2ccc3[nH]ncc3c2)C(C#N)=C(c2cccc(N)c2)N1.
What is the InChIKey of 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is AIYJEAJRRSHAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6/c1-12-17(9-22)20(13-5-6-19-15(7-13)11-25-27-19)18(10-23)21(26-12)14-3-2-4-16(24)8-14/h2-8,11,20,26H,24H2,1H3,(H,25,27).
What are the key properties of 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 352.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4-(1H-indazol-5-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 24957630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).