3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile

C11H11N5 — CID 116971941

IUPAC3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile
SMILESN#CCCNc1ccc(-c2ccc[nH]2)nn1
InChIInChI=1S/C11H11N5/c12-6-2-8-14-11-5-4-10(15-16-11)9-3-1-7-13-9/h1,3-5,7,13H,2,8H2,(H,14,16)
InChIKeyDPQVCBNQKVWMQD-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.80
Rot. Bonds4

About 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile

3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile (PubChem CID 116971941) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile
PubChem CID116971941
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile
SMILESN#CCCNc1ccc(-c2ccc[nH]2)nn1
InChIInChI=1S/C11H11N5/c12-6-2-8-14-11-5-4-10(15-16-11)9-3-1-7-13-9/h1,3-5,7,13H,2,8H2,(H,14,16)
InChIKeyDPQVCBNQKVWMQD-UHFFFAOYSA-N
XLogP1.80
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile (CID 116971941) is 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile is N#CCCNc1ccc(-c2ccc[nH]2)nn1.
What is the InChIKey of 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile?
The InChIKey is DPQVCBNQKVWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c12-6-2-8-14-11-5-4-10(15-16-11)9-3-1-7-13-9/h1,3-5,7,13H,2,8H2,(H,14,16).
What are the key properties of 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile?
3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile has a molecular weight of 213.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-pyrrol-2-yl)pyridazin-3-yl]amino]propanenitrile is sourced from PubChem (CID 116971941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).