1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile

C21H20N8 — CID 26436461

IUPAC1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(NCCCc2[nH]nc(N)c2C#N)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H20N8/c1-2-13-10-19(25-9-5-7-16-15(12-23)20(24)28-27-16)29-18-8-4-3-6-17(18)26-21(29)14(13)11-22/h3-4,6,8,10,25H,2,5,7,9H2,1H3,(H3,24,27,28)
InChIKeySCHYJUXHYPQCSO-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.14
Rot. Bonds6

About 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 26436461) has the molecular formula C21H20N8 and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID26436461
Molecular FormulaC21H20N8
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(NCCCc2[nH]nc(N)c2C#N)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H20N8/c1-2-13-10-19(25-9-5-7-16-15(12-23)20(24)28-27-16)29-18-8-4-3-6-17(18)26-21(29)14(13)11-22/h3-4,6,8,10,25H,2,5,7,9H2,1H3,(H3,24,27,28)
InChIKeySCHYJUXHYPQCSO-UHFFFAOYSA-N
XLogP3.14
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 26436461) is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(NCCCc2[nH]nc(N)c2C#N)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SCHYJUXHYPQCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8/c1-2-13-10-19(25-9-5-7-16-15(12-23)20(24)28-27-16)29-18-8-4-3-6-17(18)26-21(29)14(13)11-22/h3-4,6,8,10,25H,2,5,7,9H2,1H3,(H3,24,27,28).
What are the key properties of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 384.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propylamino]-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 26436461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).