6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile

C14H15N7O — CID 11403745

IUPAC6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIInChI=1S/C14H15N7O/c15-7-11-1-2-13(19-9-11)18-6-5-17-10-14(22)21-12(8-16)3-4-20-21/h1-2,4,9,12,17H,3,5-6,10H2,(H,18,19)
InChIKeyXNYVGGJJENHRBZ-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.07
Rot. Bonds6

About 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 11403745) has the molecular formula C14H15N7O and a molecular weight of 297.32 g/mol. Its IUPAC name is 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID11403745
Molecular FormulaC14H15N7O
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIInChI=1S/C14H15N7O/c15-7-11-1-2-13(19-9-11)18-6-5-17-10-14(22)21-12(8-16)3-4-20-21/h1-2,4,9,12,17H,3,5-6,10H2,(H,18,19)
InChIKeyXNYVGGJJENHRBZ-UHFFFAOYSA-N
XLogP0.07
TPSA117.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.07
H-Bond Donors ≤ 52
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 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile (CID 11403745) is 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1.
What is the InChIKey of 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is XNYVGGJJENHRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O/c15-7-11-1-2-13(19-9-11)18-6-5-17-10-14(22)21-12(8-16)3-4-20-21/h1-2,4,9,12,17H,3,5-6,10H2,(H,18,19).
What are the key properties of 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 297.32 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(3-cyano-3,4-dihydropyrazol-2-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 11403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).